2,2-diethoxypropane;2-ethoxy-3H-benzo[e]benzimidazole-4,5-dione;2-ethoxy-3H-benzo[e]benzimidazol-5-ol;2-ethoxy-3-methylbenzo[e]benzimidazole-4,5-dione;2-ethoxy-5-phenylmethoxy-3H-benzo[e]benzimidazole;2-nitro-4-phenylmethoxynaphthalen-1-amine

C84H82N10O15 — CID 158811312

IUPAC2,2-diethoxypropane;2-ethoxy-3H-benzo[e]benzimidazole-4,5-dione;2-ethoxy-3H-benzo[e]benzimidazol-5-ol;2-ethoxy-3-methylbenzo[e]benzimidazole-4,5-dione;2-ethoxy-5-phenylmethoxy-3H-benzo[e]benzimidazole;2-nitro-4-phenylmethoxynaphthalen-1-amine
SMILESCCOC(C)(C)OCC.CCOc1nc2c([nH]1)C(=O)C(=O)c1ccccc1-2.CCOc1nc2c(cc(O)c3ccccc32)[nH]1.CCOc1nc2c(cc(OCc3ccccc3)c3ccccc32)[nH]1.CCOc1nc2c(n1C)C(=O)C(=O)c1ccccc1-2.Nc1c([N+](=O)[O-])cc(OCc2ccccc2)c2ccccc12
InChIInChI=1S/C20H18N2O2.C17H14N2O3.C14H12N2O3.C13H10N2O3.C13H12N2O2.C7H16O2/c1-2-23-20-21-17-12-18(24-13-14-8-4-3-5-9-14)15-10-6-7-11-16(15)19(17)22-20;18-17-14-9-5-4-8-13(14)16(10-15(17)19(20)21)22-11-12-6-2-1-3-7-12;1-3-19-14-15-10-8-6-4-5-7-9(8)12(17)13(18)11(10)16(14)2;1-2-18-13-14-9-7-5-3-4-6-8(7)11(16)12(17)10(9)15-13;1-2-17-13-14-10-7-11(16)8-5-3-4-6-9(8)12(10)15-13;1-5-8-7(3,4)9-6-2/h3-12H,2,13H2,1H3,(H,21,22);1-10H,11,18H2;4-7H,3H2,1-2H3;3-6H,2H2,1H3,(H,14,15);3-7,16H,2H2,1H3,(H,14,15);5-6H2,1-4H3
InChIKeyIUSLNOUCFCMEJJ-UHFFFAOYSA-N
MW1471.63 g/mol
LogP16.94
Rot. Bonds19

About 2,2-diethoxypropane;2-ethoxy-3H-benzo[e]benzimidazole-4,5-dione;2-ethoxy-3H-benzo[e]benzimidazol-5-ol;2-ethoxy-3-methylbenzo[e]benzimidazole-4,5-dione;2-ethoxy-5-phenylmethoxy-3H-benzo[e]benzimidazole;2-nitro-4-phenylmethoxynaphthalen-1-amine

2,2-diethoxypropane;2-ethoxy-3H-benzo[e]benzimidazole-4,5-dione;2-ethoxy-3H-benzo[e]benzimidazol-5-ol;2-ethoxy-3-methylbenzo[e]benzimidazole-4,5-dione;2-ethoxy-5-phenylmethoxy-3H-benzo[e]benzimidazole;2-nitro-4-phenylmethoxynaphthalen-1-amine (PubChem CID 158811312) has the molecular formula C84H82N10O15 and a molecular weight of 1471.63 g/mol. Its IUPAC name is 2,2-diethoxypropane;2-ethoxy-3H-benzo[e]benzimidazole-4,5-dione;2-ethoxy-3H-benzo[e]benzimidazol-5-ol;2-ethoxy-3-methylbenzo[e]benzimidazole-4,5-dione;2-ethoxy-5-phenylmethoxy-3H-benzo[e]benzimidazole;2-nitro-4-phenylmethoxynaphthalen-1-amine.

Molecular Properties

Compound Name2,2-diethoxypropane;2-ethoxy-3H-benzo[e]benzimidazole-4,5-dione;2-ethoxy-3H-benzo[e]benzimidazol-5-ol;2-ethoxy-3-methylbenzo[e]benzimidazole-4,5-dione;2-ethoxy-5-phenylmethoxy-3H-benzo[e]benzimidazole;2-nitro-4-phenylmethoxynaphthalen-1-amine
PubChem CID158811312
Molecular FormulaC84H82N10O15
Molecular Weight1471.63 g/mol
Exact Mass1470.60
IUPAC Name2,2-diethoxypropane;2-ethoxy-3H-benzo[e]benzimidazole-4,5-dione;2-ethoxy-3H-benzo[e]benzimidazol-5-ol;2-ethoxy-3-methylbenzo[e]benzimidazole-4,5-dione;2-ethoxy-5-phenylmethoxy-3H-benzo[e]benzimidazole;2-nitro-4-phenylmethoxynaphthalen-1-amine
SMILESCCOC(C)(C)OCC.CCOc1nc2c([nH]1)C(=O)C(=O)c1ccccc1-2.CCOc1nc2c(cc(O)c3ccccc32)[nH]1.CCOc1nc2c(cc(OCc3ccccc3)c3ccccc32)[nH]1.CCOc1nc2c(n1C)C(=O)C(=O)c1ccccc1-2.Nc1c([N+](=O)[O-])cc(OCc2ccccc2)c2ccccc12
InChIInChI=1S/C20H18N2O2.C17H14N2O3.C14H12N2O3.C13H10N2O3.C13H12N2O2.C7H16O2/c1-2-23-20-21-17-12-18(24-13-14-8-4-3-5-9-14)15-10-6-7-11-16(15)19(17)22-20;18-17-14-9-5-4-8-13(14)16(10-15(17)19(20)21)22-11-12-6-2-1-3-7-12;1-3-19-14-15-10-8-6-4-5-7-9(8)12(17)13(18)11(10)16(14)2;1-2-18-13-14-9-7-5-3-4-6-8(7)11(16)12(17)10(9)15-13;1-2-17-13-14-10-7-11(16)8-5-3-4-6-9(8)12(10)15-13;1-5-8-7(3,4)9-6-2/h3-12H,2,13H2,1H3,(H,21,22);1-10H,11,18H2;4-7H,3H2,1-2H3;3-6H,2H2,1H3,(H,14,15);3-7,16H,2H2,1H3,(H,14,15);5-6H2,1-4H3
InChIKeyIUSLNOUCFCMEJJ-UHFFFAOYSA-N
XLogP16.94
TPSA335.37 Ų
H-Bond Donors5
H-Bond Acceptors21
Rotatable Bonds19
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001471.63
LogP ≤ 516.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2,2-diethoxypropane;2-ethoxy-3H-benzo[e]benzimidazole-4,5-dione;2-ethoxy-3H-benzo[e]benzimidazol-5-ol;2-ethoxy-3-methylbenzo[e]benzimidazole-4,5-dione;2-ethoxy-5-phenylmethoxy-3H-benzo[e]benzimidazole;2-nitro-4-phenylmethoxynaphthalen-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2-diethoxypropane;2-ethoxy-3H-benzo[e]benzimidazole-4,5-dione;2-ethoxy-3H-benzo[e]benzimidazol-5-ol;2-ethoxy-3-methylbenzo[e]benzimidazole-4,5-dione;2-ethoxy-5-phenylmethoxy-3H-benzo[e]benzimidazole;2-nitro-4-phenylmethoxynaphthalen-1-amine?
The IUPAC name of 2,2-diethoxypropane;2-ethoxy-3H-benzo[e]benzimidazole-4,5-dione;2-ethoxy-3H-benzo[e]benzimidazol-5-ol;2-ethoxy-3-methylbenzo[e]benzimidazole-4,5-dione;2-ethoxy-5-phenylmethoxy-3H-benzo[e]benzimidazole;2-nitro-4-phenylmethoxynaphthalen-1-amine (CID 158811312) is 2,2-diethoxypropane;2-ethoxy-3H-benzo[e]benzimidazole-4,5-dione;2-ethoxy-3H-benzo[e]benzimidazol-5-ol;2-ethoxy-3-methylbenzo[e]benzimidazole-4,5-dione;2-ethoxy-5-phenylmethoxy-3H-benzo[e]benzimidazole;2-nitro-4-phenylmethoxynaphthalen-1-amine.
What is the SMILES notation for 2,2-diethoxypropane;2-ethoxy-3H-benzo[e]benzimidazole-4,5-dione;2-ethoxy-3H-benzo[e]benzimidazol-5-ol;2-ethoxy-3-methylbenzo[e]benzimidazole-4,5-dione;2-ethoxy-5-phenylmethoxy-3H-benzo[e]benzimidazole;2-nitro-4-phenylmethoxynaphthalen-1-amine?
The canonical SMILES for 2,2-diethoxypropane;2-ethoxy-3H-benzo[e]benzimidazole-4,5-dione;2-ethoxy-3H-benzo[e]benzimidazol-5-ol;2-ethoxy-3-methylbenzo[e]benzimidazole-4,5-dione;2-ethoxy-5-phenylmethoxy-3H-benzo[e]benzimidazole;2-nitro-4-phenylmethoxynaphthalen-1-amine is CCOC(C)(C)OCC.CCOc1nc2c([nH]1)C(=O)C(=O)c1ccccc1-2.CCOc1nc2c(cc(O)c3ccccc32)[nH]1.CCOc1nc2c(cc(OCc3ccccc3)c3ccccc32)[nH]1.CCOc1nc2c(n1C)C(=O)C(=O)c1ccccc1-2.Nc1c([N+](=O)[O-])cc(OCc2ccccc2)c2ccccc12.
What is the InChIKey of 2,2-diethoxypropane;2-ethoxy-3H-benzo[e]benzimidazole-4,5-dione;2-ethoxy-3H-benzo[e]benzimidazol-5-ol;2-ethoxy-3-methylbenzo[e]benzimidazole-4,5-dione;2-ethoxy-5-phenylmethoxy-3H-benzo[e]benzimidazole;2-nitro-4-phenylmethoxynaphthalen-1-amine?
The InChIKey is IUSLNOUCFCMEJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O2.C17H14N2O3.C14H12N2O3.C13H10N2O3.C13H12N2O2.C7H16O2/c1-2-23-20-21-17-12-18(24-13-14-8-4-3-5-9-14)15-10-6-7-11-16(15)19(17)22-20;18-17-14-9-5-4-8-13(14)16(10-15(17)19(20)21)22-11-12-6-2-1-3-7-12;1-3-19-14-15-10-8-6-4-5-7-9(8)12(17)13(18)11(10)16(14)2;1-2-18-13-14-9-7-5-3-4-6-8(7)11(16)12(17)10(9)15-13;1-2-17-13-14-10-7-11(16)8-5-3-4-6-9(8)12(10)15-13;1-5-8-7(3,4)9-6-2/h3-12H,2,13H2,1H3,(H,21,22);1-10H,11,18H2;4-7H,3H2,1-2H3;3-6H,2H2,1H3,(H,14,15);3-7,16H,2H2,1H3,(H,14,15);5-6H2,1-4H3.
What are the key properties of 2,2-diethoxypropane;2-ethoxy-3H-benzo[e]benzimidazole-4,5-dione;2-ethoxy-3H-benzo[e]benzimidazol-5-ol;2-ethoxy-3-methylbenzo[e]benzimidazole-4,5-dione;2-ethoxy-5-phenylmethoxy-3H-benzo[e]benzimidazole;2-nitro-4-phenylmethoxynaphthalen-1-amine?
2,2-diethoxypropane;2-ethoxy-3H-benzo[e]benzimidazole-4,5-dione;2-ethoxy-3H-benzo[e]benzimidazol-5-ol;2-ethoxy-3-methylbenzo[e]benzimidazole-4,5-dione;2-ethoxy-5-phenylmethoxy-3H-benzo[e]benzimidazole;2-nitro-4-phenylmethoxynaphthalen-1-amine has a molecular weight of 1471.63 g/mol, XLogP of 16.94, 19 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethoxypropane;2-ethoxy-3H-benzo[e]benzimidazole-4,5-dione;2-ethoxy-3H-benzo[e]benzimidazol-5-ol;2-ethoxy-3-methylbenzo[e]benzimidazole-4,5-dione;2-ethoxy-5-phenylmethoxy-3H-benzo[e]benzimidazole;2-nitro-4-phenylmethoxynaphthalen-1-amine is sourced from PubChem (CID 158811312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).