3-(2-chloroethyl)-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione;2-(dimethylamino)-3H-benzo[e]benzimidazole-4,5-dione;2-(1-morpholin-4-ylethyl)-3H-benzo[e]benzimidazole-4,5-dione;3-(2-morpholin-4-ylethyl)-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione;2-pyrrolidin-1-yl-3H-benzo[e]benzimidazole-4,5-dione;2-(1-pyrrolidin-1-ylethyl)-3H-benzo[e]benzimidazole-4,5-dione

C98H96ClN17O14 — CID 157142635

IUPAC3-(2-chloroethyl)-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione;2-(dimethylamino)-3H-benzo[e]benzimidazole-4,5-dione;2-(1-morpholin-4-ylethyl)-3H-benzo[e]benzimidazole-4,5-dione;3-(2-morpholin-4-ylethyl)-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione;2-pyrrolidin-1-yl-3H-benzo[e]benzimidazole-4,5-dione;2-(1-pyrrolidin-1-ylethyl)-3H-benzo[e]benzimidazole-4,5-dione
SMILESCC(C)c1nc2c(n1CCCl)C(=O)C(=O)c1ccccc1-2.CC(C)c1nc2c(n1CCN1CCOCC1)C(=O)C(=O)c1ccccc1-2.CC(c1nc2c([nH]1)C(=O)C(=O)c1ccccc1-2)N1CCCC1.CC(c1nc2c([nH]1)C(=O)C(=O)c1ccccc1-2)N1CCOCC1.CN(C)c1nc2c([nH]1)C(=O)C(=O)c1ccccc1-2.O=C1C(=O)c2[nH]c(N3CCCC3)nc2-c2ccccc21
InChIInChI=1S/C20H23N3O3.C17H17N3O3.C17H17N3O2.C16H15ClN2O2.C15H13N3O2.C13H11N3O2/c1-13(2)20-21-16-14-5-3-4-6-15(14)18(24)19(25)17(16)23(20)8-7-22-9-11-26-12-10-22;1-10(20-6-8-23-9-7-20)17-18-13-11-4-2-3-5-12(11)15(21)16(22)14(13)19-17;1-10(20-8-4-5-9-20)17-18-13-11-6-2-3-7-12(11)15(21)16(22)14(13)19-17;1-9(2)16-18-12-10-5-3-4-6-11(10)14(20)15(21)13(12)19(16)8-7-17;19-13-10-6-2-1-5-9(10)11-12(14(13)20)17-15(16-11)18-7-3-4-8-18;1-16(2)13-14-9-7-5-3-4-6-8(7)11(17)12(18)10(9)15-13/h3-6,13H,7-12H2,1-2H3;2-5,10H,6-9H2,1H3,(H,18,19);2-3,6-7,10H,4-5,8-9H2,1H3,(H,18,19);3-6,9H,7-8H2,1-2H3;1-2,5-6H,3-4,7-8H2,(H,16,17);3-6H,1-2H3,(H,14,15)
InChIKeyAKJAJIGHSIPDSI-UHFFFAOYSA-N
MW1771.40 g/mol
LogP13.72
Rot. Bonds13

About 3-(2-chloroethyl)-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione;2-(dimethylamino)-3H-benzo[e]benzimidazole-4,5-dione;2-(1-morpholin-4-ylethyl)-3H-benzo[e]benzimidazole-4,5-dione;3-(2-morpholin-4-ylethyl)-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione;2-pyrrolidin-1-yl-3H-benzo[e]benzimidazole-4,5-dione;2-(1-pyrrolidin-1-ylethyl)-3H-benzo[e]benzimidazole-4,5-dione

3-(2-chloroethyl)-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione;2-(dimethylamino)-3H-benzo[e]benzimidazole-4,5-dione;2-(1-morpholin-4-ylethyl)-3H-benzo[e]benzimidazole-4,5-dione;3-(2-morpholin-4-ylethyl)-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione;2-pyrrolidin-1-yl-3H-benzo[e]benzimidazole-4,5-dione;2-(1-pyrrolidin-1-ylethyl)-3H-benzo[e]benzimidazole-4,5-dione (PubChem CID 157142635) has the molecular formula C98H96ClN17O14 and a molecular weight of 1771.40 g/mol. Its IUPAC name is 3-(2-chloroethyl)-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione;2-(dimethylamino)-3H-benzo[e]benzimidazole-4,5-dione;2-(1-morpholin-4-ylethyl)-3H-benzo[e]benzimidazole-4,5-dione;3-(2-morpholin-4-ylethyl)-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione;2-pyrrolidin-1-yl-3H-benzo[e]benzimidazole-4,5-dione;2-(1-pyrrolidin-1-ylethyl)-3H-benzo[e]benzimidazole-4,5-dione.

Molecular Properties

Compound Name3-(2-chloroethyl)-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione;2-(dimethylamino)-3H-benzo[e]benzimidazole-4,5-dione;2-(1-morpholin-4-ylethyl)-3H-benzo[e]benzimidazole-4,5-dione;3-(2-morpholin-4-ylethyl)-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione;2-pyrrolidin-1-yl-3H-benzo[e]benzimidazole-4,5-dione;2-(1-pyrrolidin-1-ylethyl)-3H-benzo[e]benzimidazole-4,5-dione
PubChem CID157142635
Molecular FormulaC98H96ClN17O14
Molecular Weight1771.40 g/mol
Exact Mass1769.70
IUPAC Name3-(2-chloroethyl)-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione;2-(dimethylamino)-3H-benzo[e]benzimidazole-4,5-dione;2-(1-morpholin-4-ylethyl)-3H-benzo[e]benzimidazole-4,5-dione;3-(2-morpholin-4-ylethyl)-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione;2-pyrrolidin-1-yl-3H-benzo[e]benzimidazole-4,5-dione;2-(1-pyrrolidin-1-ylethyl)-3H-benzo[e]benzimidazole-4,5-dione
SMILESCC(C)c1nc2c(n1CCCl)C(=O)C(=O)c1ccccc1-2.CC(C)c1nc2c(n1CCN1CCOCC1)C(=O)C(=O)c1ccccc1-2.CC(c1nc2c([nH]1)C(=O)C(=O)c1ccccc1-2)N1CCCC1.CC(c1nc2c([nH]1)C(=O)C(=O)c1ccccc1-2)N1CCOCC1.CN(C)c1nc2c([nH]1)C(=O)C(=O)c1ccccc1-2.O=C1C(=O)c2[nH]c(N3CCCC3)nc2-c2ccccc21
InChIInChI=1S/C20H23N3O3.C17H17N3O3.C17H17N3O2.C16H15ClN2O2.C15H13N3O2.C13H11N3O2/c1-13(2)20-21-16-14-5-3-4-6-15(14)18(24)19(25)17(16)23(20)8-7-22-9-11-26-12-10-22;1-10(20-6-8-23-9-7-20)17-18-13-11-4-2-3-5-12(11)15(21)16(22)14(13)19-17;1-10(20-8-4-5-9-20)17-18-13-11-6-2-3-7-12(11)15(21)16(22)14(13)19-17;1-9(2)16-18-12-10-5-3-4-6-11(10)14(20)15(21)13(12)19(16)8-7-17;19-13-10-6-2-1-5-9(10)11-12(14(13)20)17-15(16-11)18-7-3-4-8-18;1-16(2)13-14-9-7-5-3-4-6-8(7)11(17)12(18)10(9)15-13/h3-6,13H,7-12H2,1-2H3;2-5,10H,6-9H2,1H3,(H,18,19);2-3,6-7,10H,4-5,8-9H2,1H3,(H,18,19);3-6,9H,7-8H2,1-2H3;1-2,5-6H,3-4,7-8H2,(H,16,17);3-6H,1-2H3,(H,14,15)
InChIKeyAKJAJIGHSIPDSI-UHFFFAOYSA-N
XLogP13.72
TPSA389.86 Ų
H-Bond Donors4
H-Bond Acceptors27
Rotatable Bonds13
Heavy Atoms130
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001771.40
LogP ≤ 513.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 3-(2-chloroethyl)-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione;2-(dimethylamino)-3H-benzo[e]benzimidazole-4,5-dione;2-(1-morpholin-4-ylethyl)-3H-benzo[e]benzimidazole-4,5-dione;3-(2-morpholin-4-ylethyl)-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione;2-pyrrolidin-1-yl-3H-benzo[e]benzimidazole-4,5-dione;2-(1-pyrrolidin-1-ylethyl)-3H-benzo[e]benzimidazole-4,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloroethyl)-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione;2-(dimethylamino)-3H-benzo[e]benzimidazole-4,5-dione;2-(1-morpholin-4-ylethyl)-3H-benzo[e]benzimidazole-4,5-dione;3-(2-morpholin-4-ylethyl)-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione;2-pyrrolidin-1-yl-3H-benzo[e]benzimidazole-4,5-dione;2-(1-pyrrolidin-1-ylethyl)-3H-benzo[e]benzimidazole-4,5-dione?
The IUPAC name of 3-(2-chloroethyl)-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione;2-(dimethylamino)-3H-benzo[e]benzimidazole-4,5-dione;2-(1-morpholin-4-ylethyl)-3H-benzo[e]benzimidazole-4,5-dione;3-(2-morpholin-4-ylethyl)-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione;2-pyrrolidin-1-yl-3H-benzo[e]benzimidazole-4,5-dione;2-(1-pyrrolidin-1-ylethyl)-3H-benzo[e]benzimidazole-4,5-dione (CID 157142635) is 3-(2-chloroethyl)-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione;2-(dimethylamino)-3H-benzo[e]benzimidazole-4,5-dione;2-(1-morpholin-4-ylethyl)-3H-benzo[e]benzimidazole-4,5-dione;3-(2-morpholin-4-ylethyl)-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione;2-pyrrolidin-1-yl-3H-benzo[e]benzimidazole-4,5-dione;2-(1-pyrrolidin-1-ylethyl)-3H-benzo[e]benzimidazole-4,5-dione.
What is the SMILES notation for 3-(2-chloroethyl)-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione;2-(dimethylamino)-3H-benzo[e]benzimidazole-4,5-dione;2-(1-morpholin-4-ylethyl)-3H-benzo[e]benzimidazole-4,5-dione;3-(2-morpholin-4-ylethyl)-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione;2-pyrrolidin-1-yl-3H-benzo[e]benzimidazole-4,5-dione;2-(1-pyrrolidin-1-ylethyl)-3H-benzo[e]benzimidazole-4,5-dione?
The canonical SMILES for 3-(2-chloroethyl)-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione;2-(dimethylamino)-3H-benzo[e]benzimidazole-4,5-dione;2-(1-morpholin-4-ylethyl)-3H-benzo[e]benzimidazole-4,5-dione;3-(2-morpholin-4-ylethyl)-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione;2-pyrrolidin-1-yl-3H-benzo[e]benzimidazole-4,5-dione;2-(1-pyrrolidin-1-ylethyl)-3H-benzo[e]benzimidazole-4,5-dione is CC(C)c1nc2c(n1CCCl)C(=O)C(=O)c1ccccc1-2.CC(C)c1nc2c(n1CCN1CCOCC1)C(=O)C(=O)c1ccccc1-2.CC(c1nc2c([nH]1)C(=O)C(=O)c1ccccc1-2)N1CCCC1.CC(c1nc2c([nH]1)C(=O)C(=O)c1ccccc1-2)N1CCOCC1.CN(C)c1nc2c([nH]1)C(=O)C(=O)c1ccccc1-2.O=C1C(=O)c2[nH]c(N3CCCC3)nc2-c2ccccc21.
What is the InChIKey of 3-(2-chloroethyl)-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione;2-(dimethylamino)-3H-benzo[e]benzimidazole-4,5-dione;2-(1-morpholin-4-ylethyl)-3H-benzo[e]benzimidazole-4,5-dione;3-(2-morpholin-4-ylethyl)-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione;2-pyrrolidin-1-yl-3H-benzo[e]benzimidazole-4,5-dione;2-(1-pyrrolidin-1-ylethyl)-3H-benzo[e]benzimidazole-4,5-dione?
The InChIKey is AKJAJIGHSIPDSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3.C17H17N3O3.C17H17N3O2.C16H15ClN2O2.C15H13N3O2.C13H11N3O2/c1-13(2)20-21-16-14-5-3-4-6-15(14)18(24)19(25)17(16)23(20)8-7-22-9-11-26-12-10-22;1-10(20-6-8-23-9-7-20)17-18-13-11-4-2-3-5-12(11)15(21)16(22)14(13)19-17;1-10(20-8-4-5-9-20)17-18-13-11-6-2-3-7-12(11)15(21)16(22)14(13)19-17;1-9(2)16-18-12-10-5-3-4-6-11(10)14(20)15(21)13(12)19(16)8-7-17;19-13-10-6-2-1-5-9(10)11-12(14(13)20)17-15(16-11)18-7-3-4-8-18;1-16(2)13-14-9-7-5-3-4-6-8(7)11(17)12(18)10(9)15-13/h3-6,13H,7-12H2,1-2H3;2-5,10H,6-9H2,1H3,(H,18,19);2-3,6-7,10H,4-5,8-9H2,1H3,(H,18,19);3-6,9H,7-8H2,1-2H3;1-2,5-6H,3-4,7-8H2,(H,16,17);3-6H,1-2H3,(H,14,15).
What are the key properties of 3-(2-chloroethyl)-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione;2-(dimethylamino)-3H-benzo[e]benzimidazole-4,5-dione;2-(1-morpholin-4-ylethyl)-3H-benzo[e]benzimidazole-4,5-dione;3-(2-morpholin-4-ylethyl)-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione;2-pyrrolidin-1-yl-3H-benzo[e]benzimidazole-4,5-dione;2-(1-pyrrolidin-1-ylethyl)-3H-benzo[e]benzimidazole-4,5-dione?
3-(2-chloroethyl)-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione;2-(dimethylamino)-3H-benzo[e]benzimidazole-4,5-dione;2-(1-morpholin-4-ylethyl)-3H-benzo[e]benzimidazole-4,5-dione;3-(2-morpholin-4-ylethyl)-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione;2-pyrrolidin-1-yl-3H-benzo[e]benzimidazole-4,5-dione;2-(1-pyrrolidin-1-ylethyl)-3H-benzo[e]benzimidazole-4,5-dione has a molecular weight of 1771.40 g/mol, XLogP of 13.72, 13 rotatable bonds, 4 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloroethyl)-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione;2-(dimethylamino)-3H-benzo[e]benzimidazole-4,5-dione;2-(1-morpholin-4-ylethyl)-3H-benzo[e]benzimidazole-4,5-dione;3-(2-morpholin-4-ylethyl)-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione;2-pyrrolidin-1-yl-3H-benzo[e]benzimidazole-4,5-dione;2-(1-pyrrolidin-1-ylethyl)-3H-benzo[e]benzimidazole-4,5-dione is sourced from PubChem (CID 157142635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).