diethyl 2-[[4-[(1-benzylbenzimidazol-2-yl)amino]phenyl]methyl]propanedioate

C28H29N3O4 — CID 146681668

IUPACdiethyl 2-[[4-[(1-benzylbenzimidazol-2-yl)amino]phenyl]methyl]propanedioate
SMILESCCOC(=O)C(Cc1ccc(Nc2nc3ccccc3n2Cc2ccccc2)cc1)C(=O)OCC
InChIInChI=1S/C28H29N3O4/c1-3-34-26(32)23(27(33)35-4-2)18-20-14-16-22(17-15-20)29-28-30-24-12-8-9-13-25(24)31(28)19-21-10-6-5-7-11-21/h5-17,23H,3-4,18-19H2,1-2H3,(H,29,30)
InChIKeyJVTDSVUNBSNDFM-UHFFFAOYSA-N
MW471.56 g/mol
LogP5.11
Rot. Bonds10

About diethyl 2-[[4-[(1-benzylbenzimidazol-2-yl)amino]phenyl]methyl]propanedioate

diethyl 2-[[4-[(1-benzylbenzimidazol-2-yl)amino]phenyl]methyl]propanedioate (PubChem CID 146681668) has the molecular formula C28H29N3O4 and a molecular weight of 471.56 g/mol. Its IUPAC name is diethyl 2-[[4-[(1-benzylbenzimidazol-2-yl)amino]phenyl]methyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[4-[(1-benzylbenzimidazol-2-yl)amino]phenyl]methyl]propanedioate
PubChem CID146681668
Molecular FormulaC28H29N3O4
Molecular Weight471.56 g/mol
Exact Mass471.22
IUPAC Namediethyl 2-[[4-[(1-benzylbenzimidazol-2-yl)amino]phenyl]methyl]propanedioate
SMILESCCOC(=O)C(Cc1ccc(Nc2nc3ccccc3n2Cc2ccccc2)cc1)C(=O)OCC
InChIInChI=1S/C28H29N3O4/c1-3-34-26(32)23(27(33)35-4-2)18-20-14-16-22(17-15-20)29-28-30-24-12-8-9-13-25(24)31(28)19-21-10-6-5-7-11-21/h5-17,23H,3-4,18-19H2,1-2H3,(H,29,30)
InChIKeyJVTDSVUNBSNDFM-UHFFFAOYSA-N
XLogP5.11
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.56
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-[[4-[(1-methylbenzimidazol-2-yl)methylamino]phenyl]methyl]propanedioate
CID 146681628
ethyl 2-[(1-benzylbenzimidazol-2-yl)amino]azepane-1-carboxylate
CID 67895902
(2S)-2-benzyl-3-ethoxy-3-oxopropanoic acid
CID 879209
2-(2-anilinobenzimidazol-1-yl)acetic acid
CID 15944452
(2S)-2-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]-3-phenylpropan-1-ol
CID 101037900
N-(4-chlorophenyl)-1-ethylbenzimidazol-2-amine
CID 924403
N-(4-ethoxyphenyl)-1-pentylbenzimidazol-2-amine
CID 4697797
N-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]acetamide
CID 867624
ethyl 2-[2-(methylamino)benzimidazol-1-yl]acetate
CID 10376688
4-[(1-ethylbenzimidazol-2-yl)amino]-N-methylbenzamide
CID 73051445
2-(4-methoxyanilino)-1-(naphthalen-2-ylmethyl)benzimidazole-5-carboxamide
CID 25166247
2-[2-(4-bromoanilino)benzimidazol-1-yl]acetic acid
CID 119027105

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[4-[(1-benzylbenzimidazol-2-yl)amino]phenyl]methyl]propanedioate?
The IUPAC name of diethyl 2-[[4-[(1-benzylbenzimidazol-2-yl)amino]phenyl]methyl]propanedioate (CID 146681668) is diethyl 2-[[4-[(1-benzylbenzimidazol-2-yl)amino]phenyl]methyl]propanedioate.
What is the SMILES notation for diethyl 2-[[4-[(1-benzylbenzimidazol-2-yl)amino]phenyl]methyl]propanedioate?
The canonical SMILES for diethyl 2-[[4-[(1-benzylbenzimidazol-2-yl)amino]phenyl]methyl]propanedioate is CCOC(=O)C(Cc1ccc(Nc2nc3ccccc3n2Cc2ccccc2)cc1)C(=O)OCC.
What is the InChIKey of diethyl 2-[[4-[(1-benzylbenzimidazol-2-yl)amino]phenyl]methyl]propanedioate?
The InChIKey is JVTDSVUNBSNDFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O4/c1-3-34-26(32)23(27(33)35-4-2)18-20-14-16-22(17-15-20)29-28-30-24-12-8-9-13-25(24)31(28)19-21-10-6-5-7-11-21/h5-17,23H,3-4,18-19H2,1-2H3,(H,29,30).
What are the key properties of diethyl 2-[[4-[(1-benzylbenzimidazol-2-yl)amino]phenyl]methyl]propanedioate?
diethyl 2-[[4-[(1-benzylbenzimidazol-2-yl)amino]phenyl]methyl]propanedioate has a molecular weight of 471.56 g/mol, XLogP of 5.11, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[4-[(1-benzylbenzimidazol-2-yl)amino]phenyl]methyl]propanedioate is sourced from PubChem (CID 146681668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).