1-[3-[(4-diethoxyphosphorylphenyl)methyl]benzimidazol-5-yl]propan-1-one;1-[(4-diethoxyphosphorylphenyl)methyl]-N-methylbenzimidazole-5-carboxamide

C41H49N5O8P2 — CID 167583910

IUPAC1-[3-[(4-diethoxyphosphorylphenyl)methyl]benzimidazol-5-yl]propan-1-one;1-[(4-diethoxyphosphorylphenyl)methyl]-N-methylbenzimidazole-5-carboxamide
SMILESCCOP(=O)(OCC)c1ccc(Cn2cnc3cc(C(=O)NC)ccc32)cc1.CCOP(=O)(OCC)c1ccc(Cn2cnc3ccc(C(=O)CC)cc32)cc1
InChIInChI=1S/C21H25N2O4P.C20H24N3O4P/c1-4-21(24)17-9-12-19-20(13-17)23(15-22-19)14-16-7-10-18(11-8-16)28(25,26-5-2)27-6-3;1-4-26-28(25,27-5-2)17-9-6-15(7-10-17)13-23-14-22-18-12-16(20(24)21-3)8-11-19(18)23/h7-13,15H,4-6,14H2,1-3H3;6-12,14H,4-5,13H2,1-3H3,(H,21,24)
InChIKeyHNPBTHDSMJLZLR-UHFFFAOYSA-N
MW801.82 g/mol
LogP7.90
Rot. Bonds17

About 1-[3-[(4-diethoxyphosphorylphenyl)methyl]benzimidazol-5-yl]propan-1-one;1-[(4-diethoxyphosphorylphenyl)methyl]-N-methylbenzimidazole-5-carboxamide

1-[3-[(4-diethoxyphosphorylphenyl)methyl]benzimidazol-5-yl]propan-1-one;1-[(4-diethoxyphosphorylphenyl)methyl]-N-methylbenzimidazole-5-carboxamide (PubChem CID 167583910) has the molecular formula C41H49N5O8P2 and a molecular weight of 801.82 g/mol. Its IUPAC name is 1-[3-[(4-diethoxyphosphorylphenyl)methyl]benzimidazol-5-yl]propan-1-one;1-[(4-diethoxyphosphorylphenyl)methyl]-N-methylbenzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-[3-[(4-diethoxyphosphorylphenyl)methyl]benzimidazol-5-yl]propan-1-one;1-[(4-diethoxyphosphorylphenyl)methyl]-N-methylbenzimidazole-5-carboxamide
PubChem CID167583910
Molecular FormulaC41H49N5O8P2
Molecular Weight801.82 g/mol
Exact Mass801.31
IUPAC Name1-[3-[(4-diethoxyphosphorylphenyl)methyl]benzimidazol-5-yl]propan-1-one;1-[(4-diethoxyphosphorylphenyl)methyl]-N-methylbenzimidazole-5-carboxamide
SMILESCCOP(=O)(OCC)c1ccc(Cn2cnc3cc(C(=O)NC)ccc32)cc1.CCOP(=O)(OCC)c1ccc(Cn2cnc3ccc(C(=O)CC)cc32)cc1
InChIInChI=1S/C21H25N2O4P.C20H24N3O4P/c1-4-21(24)17-9-12-19-20(13-17)23(15-22-19)14-16-7-10-18(11-8-16)28(25,26-5-2)27-6-3;1-4-26-28(25,27-5-2)17-9-6-15(7-10-17)13-23-14-22-18-12-16(20(24)21-3)8-11-19(18)23/h7-13,15H,4-6,14H2,1-3H3;6-12,14H,4-5,13H2,1-3H3,(H,21,24)
InChIKeyHNPBTHDSMJLZLR-UHFFFAOYSA-N
XLogP7.90
TPSA152.87 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500801.82
LogP ≤ 57.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[(4-diethoxyphosphorylphenyl)methyl]benzimidazole-5-carboxylate
CID 155195344
1-[(4-diethoxyphosphorylphenyl)methyl]benzimidazole-5-carbonitrile;3-[(4-diethoxyphosphorylphenyl)methyl]benzimidazole-5-carbonitrile
CID 167617732
1-[(4-diethoxyphosphorylphenyl)methyl]benzimidazole-5-carbonitrile
CID 155195380
N-hydroxy-3-[(4-methylphenyl)methyl]benzimidazole-5-carboxamide
CID 87265938
N-hydroxy-4-[(5-methylbenzimidazol-1-yl)methyl]benzamide
CID 71502389
N-butyl-1-[(4-chlorophenyl)methyl]benzimidazole-5-carboxamide
CID 71711224
3-ethyl-N-hydroxybenzimidazole-5-carboxamide
CID 87266116
1-[(4-methylphenyl)methyl]-N-[(1S)-1-phenylpropyl]benzimidazole-5-carboxamide
CID 90380118
1-[(4-chlorophenyl)methyl]-N-(1-phenylethyl)benzimidazole-5-carboxamide
CID 74930386
3-[(4-chlorophenyl)methyl]benzimidazole-5-carboxylic acid
CID 59172196
3-[(3-fluoro-5-methoxyphenyl)methyl]-N-hydroxybenzimidazole-5-carboxamide
CID 87265978
methyl 1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]benzimidazole-5-carboxylate;methyl 3-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]benzimidazole-5-carboxylate
CID 159585752

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-diethoxyphosphorylphenyl)methyl]benzimidazol-5-yl]propan-1-one;1-[(4-diethoxyphosphorylphenyl)methyl]-N-methylbenzimidazole-5-carboxamide?
The IUPAC name of 1-[3-[(4-diethoxyphosphorylphenyl)methyl]benzimidazol-5-yl]propan-1-one;1-[(4-diethoxyphosphorylphenyl)methyl]-N-methylbenzimidazole-5-carboxamide (CID 167583910) is 1-[3-[(4-diethoxyphosphorylphenyl)methyl]benzimidazol-5-yl]propan-1-one;1-[(4-diethoxyphosphorylphenyl)methyl]-N-methylbenzimidazole-5-carboxamide.
What is the SMILES notation for 1-[3-[(4-diethoxyphosphorylphenyl)methyl]benzimidazol-5-yl]propan-1-one;1-[(4-diethoxyphosphorylphenyl)methyl]-N-methylbenzimidazole-5-carboxamide?
The canonical SMILES for 1-[3-[(4-diethoxyphosphorylphenyl)methyl]benzimidazol-5-yl]propan-1-one;1-[(4-diethoxyphosphorylphenyl)methyl]-N-methylbenzimidazole-5-carboxamide is CCOP(=O)(OCC)c1ccc(Cn2cnc3cc(C(=O)NC)ccc32)cc1.CCOP(=O)(OCC)c1ccc(Cn2cnc3ccc(C(=O)CC)cc32)cc1.
What is the InChIKey of 1-[3-[(4-diethoxyphosphorylphenyl)methyl]benzimidazol-5-yl]propan-1-one;1-[(4-diethoxyphosphorylphenyl)methyl]-N-methylbenzimidazole-5-carboxamide?
The InChIKey is HNPBTHDSMJLZLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N2O4P.C20H24N3O4P/c1-4-21(24)17-9-12-19-20(13-17)23(15-22-19)14-16-7-10-18(11-8-16)28(25,26-5-2)27-6-3;1-4-26-28(25,27-5-2)17-9-6-15(7-10-17)13-23-14-22-18-12-16(20(24)21-3)8-11-19(18)23/h7-13,15H,4-6,14H2,1-3H3;6-12,14H,4-5,13H2,1-3H3,(H,21,24).
What are the key properties of 1-[3-[(4-diethoxyphosphorylphenyl)methyl]benzimidazol-5-yl]propan-1-one;1-[(4-diethoxyphosphorylphenyl)methyl]-N-methylbenzimidazole-5-carboxamide?
1-[3-[(4-diethoxyphosphorylphenyl)methyl]benzimidazol-5-yl]propan-1-one;1-[(4-diethoxyphosphorylphenyl)methyl]-N-methylbenzimidazole-5-carboxamide has a molecular weight of 801.82 g/mol, XLogP of 7.90, 17 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-diethoxyphosphorylphenyl)methyl]benzimidazol-5-yl]propan-1-one;1-[(4-diethoxyphosphorylphenyl)methyl]-N-methylbenzimidazole-5-carboxamide is sourced from PubChem (CID 167583910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).