methyl 4-[[[2-[(1-benzylbenzimidazole-2-carbonyl)amino]acetyl]-methylamino]methyl]-6-methylcyclohexa-2,4-diene-1-carboxylate

C28H30N4O4 — CID 71120928

IUPACmethyl 4-[[[2-[(1-benzylbenzimidazole-2-carbonyl)amino]acetyl]-methylamino]methyl]-6-methylcyclohexa-2,4-diene-1-carboxylate
SMILESCOC(=O)C1C=CC(CN(C)C(=O)CNC(=O)c2nc3ccccc3n2Cc2ccccc2)=CC1C
InChIInChI=1S/C28H30N4O4/c1-19-15-21(13-14-22(19)28(35)36-3)17-31(2)25(33)16-29-27(34)26-30-23-11-7-8-12-24(23)32(26)18-20-9-5-4-6-10-20/h4-15,19,22H,16-18H2,1-3H3,(H,29,34)
InChIKeyXBSIYVIVJQXIEI-UHFFFAOYSA-N
MW486.57 g/mol
LogP3.19
Rot. Bonds8

About methyl 4-[[[2-[(1-benzylbenzimidazole-2-carbonyl)amino]acetyl]-methylamino]methyl]-6-methylcyclohexa-2,4-diene-1-carboxylate

methyl 4-[[[2-[(1-benzylbenzimidazole-2-carbonyl)amino]acetyl]-methylamino]methyl]-6-methylcyclohexa-2,4-diene-1-carboxylate (PubChem CID 71120928) has the molecular formula C28H30N4O4 and a molecular weight of 486.57 g/mol. Its IUPAC name is methyl 4-[[[2-[(1-benzylbenzimidazole-2-carbonyl)amino]acetyl]-methylamino]methyl]-6-methylcyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[[2-[(1-benzylbenzimidazole-2-carbonyl)amino]acetyl]-methylamino]methyl]-6-methylcyclohexa-2,4-diene-1-carboxylate
PubChem CID71120928
Molecular FormulaC28H30N4O4
Molecular Weight486.57 g/mol
Exact Mass486.23
IUPAC Namemethyl 4-[[[2-[(1-benzylbenzimidazole-2-carbonyl)amino]acetyl]-methylamino]methyl]-6-methylcyclohexa-2,4-diene-1-carboxylate
SMILESCOC(=O)C1C=CC(CN(C)C(=O)CNC(=O)c2nc3ccccc3n2Cc2ccccc2)=CC1C
InChIInChI=1S/C28H30N4O4/c1-19-15-21(13-14-22(19)28(35)36-3)17-31(2)25(33)16-29-27(34)26-30-23-11-7-8-12-24(23)32(26)18-20-9-5-4-6-10-20/h4-15,19,22H,16-18H2,1-3H3,(H,29,34)
InChIKeyXBSIYVIVJQXIEI-UHFFFAOYSA-N
XLogP3.19
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[[2-[(1-benzylbenzimidazole-2-carbonyl)amino]acetyl]-methylamino]methyl]-6-methylcyclohexa-2,4-diene-1-carboxylate with MolForge

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Related Compounds

1-benzyl-N-[2-[methyl-[[4-(2H-tetrazol-5-yl)phenyl]methyl]amino]-2-oxoethyl]benzimidazole-2-carboxamide
CID 44580014
N-benzyl-N-methyl-2-(2-propan-2-ylbenzimidazol-1-yl)acetamide
CID 16996582
N-[(1-benzylbenzimidazol-2-yl)methyl]-4-methoxybenzamide
CID 17008696
(E)-1,2-bis(1-benzylbenzimidazol-2-yl)ethene-1,2-diol
CID 3113691
N-[2-(1-benzylbenzimidazol-2-yl)ethyl]-2-ethylbutanamide
CID 16974712
N-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]benzamide
CID 17006669
N-[[1-[2-[benzyl(methyl)amino]-2-oxoethyl]benzimidazol-2-yl]methyl]-2-(4-phenylphenyl)acetamide
CID 16971531
N-[2-[1-[2-[benzyl(methyl)amino]-2-oxoethyl]benzimidazol-2-yl]ethyl]-2-phenylacetamide
CID 16979045
N-[2-(1-benzylbenzimidazol-2-yl)ethyl]-2-methoxyacetamide
CID 16974552
2-[2-(1-acetamidoethyl)benzimidazol-1-yl]-N-benzyl-N-methylacetamide
CID 16968219
N-[2-[1-[2-[benzyl(methyl)amino]-2-oxoethyl]benzimidazol-2-yl]ethyl]-2-(4-chlorophenyl)acetamide
CID 16979531
N-[(1-benzylbenzimidazol-2-yl)methyl]-4-chlorobenzamide
CID 3820061

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[2-[(1-benzylbenzimidazole-2-carbonyl)amino]acetyl]-methylamino]methyl]-6-methylcyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of methyl 4-[[[2-[(1-benzylbenzimidazole-2-carbonyl)amino]acetyl]-methylamino]methyl]-6-methylcyclohexa-2,4-diene-1-carboxylate (CID 71120928) is methyl 4-[[[2-[(1-benzylbenzimidazole-2-carbonyl)amino]acetyl]-methylamino]methyl]-6-methylcyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for methyl 4-[[[2-[(1-benzylbenzimidazole-2-carbonyl)amino]acetyl]-methylamino]methyl]-6-methylcyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for methyl 4-[[[2-[(1-benzylbenzimidazole-2-carbonyl)amino]acetyl]-methylamino]methyl]-6-methylcyclohexa-2,4-diene-1-carboxylate is COC(=O)C1C=CC(CN(C)C(=O)CNC(=O)c2nc3ccccc3n2Cc2ccccc2)=CC1C.
What is the InChIKey of methyl 4-[[[2-[(1-benzylbenzimidazole-2-carbonyl)amino]acetyl]-methylamino]methyl]-6-methylcyclohexa-2,4-diene-1-carboxylate?
The InChIKey is XBSIYVIVJQXIEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O4/c1-19-15-21(13-14-22(19)28(35)36-3)17-31(2)25(33)16-29-27(34)26-30-23-11-7-8-12-24(23)32(26)18-20-9-5-4-6-10-20/h4-15,19,22H,16-18H2,1-3H3,(H,29,34).
What are the key properties of methyl 4-[[[2-[(1-benzylbenzimidazole-2-carbonyl)amino]acetyl]-methylamino]methyl]-6-methylcyclohexa-2,4-diene-1-carboxylate?
methyl 4-[[[2-[(1-benzylbenzimidazole-2-carbonyl)amino]acetyl]-methylamino]methyl]-6-methylcyclohexa-2,4-diene-1-carboxylate has a molecular weight of 486.57 g/mol, XLogP of 3.19, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[2-[(1-benzylbenzimidazole-2-carbonyl)amino]acetyl]-methylamino]methyl]-6-methylcyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 71120928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).