2-(diethylamino)-4-(3,5-dimethyl-2H-pyrrol-4-yl)benzo[e]benzimidazol-5-one;2-(dimethylamino)-4-(2,4-dimethylphenyl)benzo[e]benzimidazol-5-one;2-(dimethylamino)-4-(3,5-dimethyl-2H-pyrrol-4-yl)benzo[e]benzimidazol-5-one;2-(dimethylamino)-4-(1-methylpyrazol-4-yl)benzo[e]benzimidazol-5-one;2-(dimethylamino)-4-(1,3,5-trimethylpyrazol-4-yl)benzo[e]benzimidazol-5-one

C97H93N21O5 — CID 165072449

IUPAC2-(diethylamino)-4-(3,5-dimethyl-2H-pyrrol-4-yl)benzo[e]benzimidazol-5-one;2-(dimethylamino)-4-(2,4-dimethylphenyl)benzo[e]benzimidazol-5-one;2-(dimethylamino)-4-(3,5-dimethyl-2H-pyrrol-4-yl)benzo[e]benzimidazol-5-one;2-(dimethylamino)-4-(1-methylpyrazol-4-yl)benzo[e]benzimidazol-5-one;2-(dimethylamino)-4-(1,3,5-trimethylpyrazol-4-yl)benzo[e]benzimidazol-5-one
SMILESCC1=NCC(C)=C1C1=C2N=C(N(C)C)N=C2c2ccccc2C1=O.CCN(CC)C1=NC2=C(C3=C(C)CN=C3C)C(=O)c3ccccc3C2=N1.CN(C)C1=NC2=C(c3cnn(C)c3)C(=O)c3ccccc3C2=N1.Cc1ccc(C2=C3N=C(N(C)C)N=C3c3ccccc3C2=O)c(C)c1.Cc1nn(C)c(C)c1C1=C2N=C(N(C)C)N=C2c2ccccc2C1=O
InChIInChI=1S/C21H22N4O.C21H19N3O.C19H19N5O.C19H18N4O.C17H15N5O/c1-5-25(6-2)21-23-18-14-9-7-8-10-15(14)20(26)17(19(18)24-21)16-12(3)11-22-13(16)4;1-12-9-10-14(13(2)11-12)17-19-18(22-21(23-19)24(3)4)15-7-5-6-8-16(15)20(17)25;1-10-14(11(2)24(5)22-10)15-17-16(20-19(21-17)23(3)4)12-8-6-7-9-13(12)18(15)25;1-10-9-20-11(2)14(10)15-17-16(21-19(22-17)23(3)4)12-7-5-6-8-13(12)18(15)24;1-21(2)17-19-14-11-6-4-5-7-12(11)16(23)13(15(14)20-17)10-8-18-22(3)9-10/h7-10H,5-6,11H2,1-4H3;5-11H,1-4H3;6-9H,1-5H3;5-8H,9H2,1-4H3;4-9H,1-3H3
InChIKeySZLPEALBJZRRJY-UHFFFAOYSA-N
MW1632.95 g/mol
LogP13.82
Rot. Bonds7

About 2-(diethylamino)-4-(3,5-dimethyl-2H-pyrrol-4-yl)benzo[e]benzimidazol-5-one;2-(dimethylamino)-4-(2,4-dimethylphenyl)benzo[e]benzimidazol-5-one;2-(dimethylamino)-4-(3,5-dimethyl-2H-pyrrol-4-yl)benzo[e]benzimidazol-5-one;2-(dimethylamino)-4-(1-methylpyrazol-4-yl)benzo[e]benzimidazol-5-one;2-(dimethylamino)-4-(1,3,5-trimethylpyrazol-4-yl)benzo[e]benzimidazol-5-one

2-(diethylamino)-4-(3,5-dimethyl-2H-pyrrol-4-yl)benzo[e]benzimidazol-5-one;2-(dimethylamino)-4-(2,4-dimethylphenyl)benzo[e]benzimidazol-5-one;2-(dimethylamino)-4-(3,5-dimethyl-2H-pyrrol-4-yl)benzo[e]benzimidazol-5-one;2-(dimethylamino)-4-(1-methylpyrazol-4-yl)benzo[e]benzimidazol-5-one;2-(dimethylamino)-4-(1,3,5-trimethylpyrazol-4-yl)benzo[e]benzimidazol-5-one (PubChem CID 165072449) has the molecular formula C97H93N21O5 and a molecular weight of 1632.95 g/mol. Its IUPAC name is 2-(diethylamino)-4-(3,5-dimethyl-2H-pyrrol-4-yl)benzo[e]benzimidazol-5-one;2-(dimethylamino)-4-(2,4-dimethylphenyl)benzo[e]benzimidazol-5-one;2-(dimethylamino)-4-(3,5-dimethyl-2H-pyrrol-4-yl)benzo[e]benzimidazol-5-one;2-(dimethylamino)-4-(1-methylpyrazol-4-yl)benzo[e]benzimidazol-5-one;2-(dimethylamino)-4-(1,3,5-trimethylpyrazol-4-yl)benzo[e]benzimidazol-5-one.

Molecular Properties

Compound Name2-(diethylamino)-4-(3,5-dimethyl-2H-pyrrol-4-yl)benzo[e]benzimidazol-5-one;2-(dimethylamino)-4-(2,4-dimethylphenyl)benzo[e]benzimidazol-5-one;2-(dimethylamino)-4-(3,5-dimethyl-2H-pyrrol-4-yl)benzo[e]benzimidazol-5-one;2-(dimethylamino)-4-(1-methylpyrazol-4-yl)benzo[e]benzimidazol-5-one;2-(dimethylamino)-4-(1,3,5-trimethylpyrazol-4-yl)benzo[e]benzimidazol-5-one
PubChem CID165072449
Molecular FormulaC97H93N21O5
Molecular Weight1632.95 g/mol
Exact Mass1631.77
IUPAC Name2-(diethylamino)-4-(3,5-dimethyl-2H-pyrrol-4-yl)benzo[e]benzimidazol-5-one;2-(dimethylamino)-4-(2,4-dimethylphenyl)benzo[e]benzimidazol-5-one;2-(dimethylamino)-4-(3,5-dimethyl-2H-pyrrol-4-yl)benzo[e]benzimidazol-5-one;2-(dimethylamino)-4-(1-methylpyrazol-4-yl)benzo[e]benzimidazol-5-one;2-(dimethylamino)-4-(1,3,5-trimethylpyrazol-4-yl)benzo[e]benzimidazol-5-one
SMILESCC1=NCC(C)=C1C1=C2N=C(N(C)C)N=C2c2ccccc2C1=O.CCN(CC)C1=NC2=C(C3=C(C)CN=C3C)C(=O)c3ccccc3C2=N1.CN(C)C1=NC2=C(c3cnn(C)c3)C(=O)c3ccccc3C2=N1.Cc1ccc(C2=C3N=C(N(C)C)N=C3c3ccccc3C2=O)c(C)c1.Cc1nn(C)c(C)c1C1=C2N=C(N(C)C)N=C2c2ccccc2C1=O
InChIInChI=1S/C21H22N4O.C21H19N3O.C19H19N5O.C19H18N4O.C17H15N5O/c1-5-25(6-2)21-23-18-14-9-7-8-10-15(14)20(26)17(19(18)24-21)16-12(3)11-22-13(16)4;1-12-9-10-14(13(2)11-12)17-19-18(22-21(23-19)24(3)4)15-7-5-6-8-16(15)20(17)25;1-10-14(11(2)24(5)22-10)15-17-16(20-19(21-17)23(3)4)12-8-6-7-9-13(12)18(15)25;1-10-9-20-11(2)14(10)15-17-16(21-19(22-17)23(3)4)12-7-5-6-8-13(12)18(15)24;1-21(2)17-19-14-11-6-4-5-7-12(11)16(23)13(15(14)20-17)10-8-18-22(3)9-10/h7-10H,5-6,11H2,1-4H3;5-11H,1-4H3;6-9H,1-5H3;5-8H,9H2,1-4H3;4-9H,1-3H3
InChIKeySZLPEALBJZRRJY-UHFFFAOYSA-N
XLogP13.82
TPSA285.51 Ų
H-Bond Donors
H-Bond Acceptors26
Rotatable Bonds7
Heavy Atoms123
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001632.95
LogP ≤ 513.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Analyze 2-(diethylamino)-4-(3,5-dimethyl-2H-pyrrol-4-yl)benzo[e]benzimidazol-5-one;2-(dimethylamino)-4-(2,4-dimethylphenyl)benzo[e]benzimidazol-5-one;2-(dimethylamino)-4-(3,5-dimethyl-2H-pyrrol-4-yl)benzo[e]benzimidazol-5-one;2-(dimethylamino)-4-(1-methylpyrazol-4-yl)benzo[e]benzimidazol-5-one;2-(dimethylamino)-4-(1,3,5-trimethylpyrazol-4-yl)benzo[e]benzimidazol-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)-4-(3,5-dimethyl-2H-pyrrol-4-yl)benzo[e]benzimidazol-5-one;2-(dimethylamino)-4-(2,4-dimethylphenyl)benzo[e]benzimidazol-5-one;2-(dimethylamino)-4-(3,5-dimethyl-2H-pyrrol-4-yl)benzo[e]benzimidazol-5-one;2-(dimethylamino)-4-(1-methylpyrazol-4-yl)benzo[e]benzimidazol-5-one;2-(dimethylamino)-4-(1,3,5-trimethylpyrazol-4-yl)benzo[e]benzimidazol-5-one?
The IUPAC name of 2-(diethylamino)-4-(3,5-dimethyl-2H-pyrrol-4-yl)benzo[e]benzimidazol-5-one;2-(dimethylamino)-4-(2,4-dimethylphenyl)benzo[e]benzimidazol-5-one;2-(dimethylamino)-4-(3,5-dimethyl-2H-pyrrol-4-yl)benzo[e]benzimidazol-5-one;2-(dimethylamino)-4-(1-methylpyrazol-4-yl)benzo[e]benzimidazol-5-one;2-(dimethylamino)-4-(1,3,5-trimethylpyrazol-4-yl)benzo[e]benzimidazol-5-one (CID 165072449) is 2-(diethylamino)-4-(3,5-dimethyl-2H-pyrrol-4-yl)benzo[e]benzimidazol-5-one;2-(dimethylamino)-4-(2,4-dimethylphenyl)benzo[e]benzimidazol-5-one;2-(dimethylamino)-4-(3,5-dimethyl-2H-pyrrol-4-yl)benzo[e]benzimidazol-5-one;2-(dimethylamino)-4-(1-methylpyrazol-4-yl)benzo[e]benzimidazol-5-one;2-(dimethylamino)-4-(1,3,5-trimethylpyrazol-4-yl)benzo[e]benzimidazol-5-one.
What is the SMILES notation for 2-(diethylamino)-4-(3,5-dimethyl-2H-pyrrol-4-yl)benzo[e]benzimidazol-5-one;2-(dimethylamino)-4-(2,4-dimethylphenyl)benzo[e]benzimidazol-5-one;2-(dimethylamino)-4-(3,5-dimethyl-2H-pyrrol-4-yl)benzo[e]benzimidazol-5-one;2-(dimethylamino)-4-(1-methylpyrazol-4-yl)benzo[e]benzimidazol-5-one;2-(dimethylamino)-4-(1,3,5-trimethylpyrazol-4-yl)benzo[e]benzimidazol-5-one?
The canonical SMILES for 2-(diethylamino)-4-(3,5-dimethyl-2H-pyrrol-4-yl)benzo[e]benzimidazol-5-one;2-(dimethylamino)-4-(2,4-dimethylphenyl)benzo[e]benzimidazol-5-one;2-(dimethylamino)-4-(3,5-dimethyl-2H-pyrrol-4-yl)benzo[e]benzimidazol-5-one;2-(dimethylamino)-4-(1-methylpyrazol-4-yl)benzo[e]benzimidazol-5-one;2-(dimethylamino)-4-(1,3,5-trimethylpyrazol-4-yl)benzo[e]benzimidazol-5-one is CC1=NCC(C)=C1C1=C2N=C(N(C)C)N=C2c2ccccc2C1=O.CCN(CC)C1=NC2=C(C3=C(C)CN=C3C)C(=O)c3ccccc3C2=N1.CN(C)C1=NC2=C(c3cnn(C)c3)C(=O)c3ccccc3C2=N1.Cc1ccc(C2=C3N=C(N(C)C)N=C3c3ccccc3C2=O)c(C)c1.Cc1nn(C)c(C)c1C1=C2N=C(N(C)C)N=C2c2ccccc2C1=O.
What is the InChIKey of 2-(diethylamino)-4-(3,5-dimethyl-2H-pyrrol-4-yl)benzo[e]benzimidazol-5-one;2-(dimethylamino)-4-(2,4-dimethylphenyl)benzo[e]benzimidazol-5-one;2-(dimethylamino)-4-(3,5-dimethyl-2H-pyrrol-4-yl)benzo[e]benzimidazol-5-one;2-(dimethylamino)-4-(1-methylpyrazol-4-yl)benzo[e]benzimidazol-5-one;2-(dimethylamino)-4-(1,3,5-trimethylpyrazol-4-yl)benzo[e]benzimidazol-5-one?
The InChIKey is SZLPEALBJZRRJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O.C21H19N3O.C19H19N5O.C19H18N4O.C17H15N5O/c1-5-25(6-2)21-23-18-14-9-7-8-10-15(14)20(26)17(19(18)24-21)16-12(3)11-22-13(16)4;1-12-9-10-14(13(2)11-12)17-19-18(22-21(23-19)24(3)4)15-7-5-6-8-16(15)20(17)25;1-10-14(11(2)24(5)22-10)15-17-16(20-19(21-17)23(3)4)12-8-6-7-9-13(12)18(15)25;1-10-9-20-11(2)14(10)15-17-16(21-19(22-17)23(3)4)12-7-5-6-8-13(12)18(15)24;1-21(2)17-19-14-11-6-4-5-7-12(11)16(23)13(15(14)20-17)10-8-18-22(3)9-10/h7-10H,5-6,11H2,1-4H3;5-11H,1-4H3;6-9H,1-5H3;5-8H,9H2,1-4H3;4-9H,1-3H3.
What are the key properties of 2-(diethylamino)-4-(3,5-dimethyl-2H-pyrrol-4-yl)benzo[e]benzimidazol-5-one;2-(dimethylamino)-4-(2,4-dimethylphenyl)benzo[e]benzimidazol-5-one;2-(dimethylamino)-4-(3,5-dimethyl-2H-pyrrol-4-yl)benzo[e]benzimidazol-5-one;2-(dimethylamino)-4-(1-methylpyrazol-4-yl)benzo[e]benzimidazol-5-one;2-(dimethylamino)-4-(1,3,5-trimethylpyrazol-4-yl)benzo[e]benzimidazol-5-one?
2-(diethylamino)-4-(3,5-dimethyl-2H-pyrrol-4-yl)benzo[e]benzimidazol-5-one;2-(dimethylamino)-4-(2,4-dimethylphenyl)benzo[e]benzimidazol-5-one;2-(dimethylamino)-4-(3,5-dimethyl-2H-pyrrol-4-yl)benzo[e]benzimidazol-5-one;2-(dimethylamino)-4-(1-methylpyrazol-4-yl)benzo[e]benzimidazol-5-one;2-(dimethylamino)-4-(1,3,5-trimethylpyrazol-4-yl)benzo[e]benzimidazol-5-one has a molecular weight of 1632.95 g/mol, XLogP of 13.82, 7 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)-4-(3,5-dimethyl-2H-pyrrol-4-yl)benzo[e]benzimidazol-5-one;2-(dimethylamino)-4-(2,4-dimethylphenyl)benzo[e]benzimidazol-5-one;2-(dimethylamino)-4-(3,5-dimethyl-2H-pyrrol-4-yl)benzo[e]benzimidazol-5-one;2-(dimethylamino)-4-(1-methylpyrazol-4-yl)benzo[e]benzimidazol-5-one;2-(dimethylamino)-4-(1,3,5-trimethylpyrazol-4-yl)benzo[e]benzimidazol-5-one is sourced from PubChem (CID 165072449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).