N-[4-(4-ethylpiperazin-1-yl)phenyl]-1-[(4-methoxyphenyl)methyl]-2-oxo-3H-benzimidazole-5-carboxamide

C28H31N5O3 — CID 3232141

IUPACN-[4-(4-ethylpiperazin-1-yl)phenyl]-1-[(4-methoxyphenyl)methyl]-2-oxo-3H-benzimidazole-5-carboxamide
SMILESCCN1CCN(c2ccc(NC(=O)c3ccc4c(c3)[nH]c(=O)n4Cc3ccc(OC)cc3)cc2)CC1
InChIInChI=1S/C28H31N5O3/c1-3-31-14-16-32(17-15-31)23-9-7-22(8-10-23)29-27(34)21-6-13-26-25(18-21)30-28(35)33(26)19-20-4-11-24(36-2)12-5-20/h4-13,18H,3,14-17,19H2,1-2H3,(H,29,34)(H,30,35)
InChIKeyVDZRKCWCPDTKLA-UHFFFAOYSA-N
MW485.59 g/mol
LogP3.78
Rot. Bonds7

About N-[4-(4-ethylpiperazin-1-yl)phenyl]-1-[(4-methoxyphenyl)methyl]-2-oxo-3H-benzimidazole-5-carboxamide

N-[4-(4-ethylpiperazin-1-yl)phenyl]-1-[(4-methoxyphenyl)methyl]-2-oxo-3H-benzimidazole-5-carboxamide (PubChem CID 3232141) has the molecular formula C28H31N5O3 and a molecular weight of 485.59 g/mol. Its IUPAC name is N-[4-(4-ethylpiperazin-1-yl)phenyl]-1-[(4-methoxyphenyl)methyl]-2-oxo-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-(4-ethylpiperazin-1-yl)phenyl]-1-[(4-methoxyphenyl)methyl]-2-oxo-3H-benzimidazole-5-carboxamide
PubChem CID3232141
Molecular FormulaC28H31N5O3
Molecular Weight485.59 g/mol
Exact Mass485.24
IUPAC NameN-[4-(4-ethylpiperazin-1-yl)phenyl]-1-[(4-methoxyphenyl)methyl]-2-oxo-3H-benzimidazole-5-carboxamide
SMILESCCN1CCN(c2ccc(NC(=O)c3ccc4c(c3)[nH]c(=O)n4Cc3ccc(OC)cc3)cc2)CC1
InChIInChI=1S/C28H31N5O3/c1-3-31-14-16-32(17-15-31)23-9-7-22(8-10-23)29-27(34)21-6-13-26-25(18-21)30-28(35)33(26)19-20-4-11-24(36-2)12-5-20/h4-13,18H,3,14-17,19H2,1-2H3,(H,29,34)(H,30,35)
InChIKeyVDZRKCWCPDTKLA-UHFFFAOYSA-N
XLogP3.78
TPSA82.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[1,3-Dimethyl-6-[(2r)-2-Methylpiperazin-1-Yl]-2-Oxidanylidene-Benzimidazol-5-Yl]-2-Methoxy-Benzamide
CID 121232405
N-(1,3-dimethyl-2-oxo-6-piperidin-1-ylbenzimidazol-5-yl)-2-methoxybenzamide
CID 15990224
4-Methoxy-N-(2-(4-(2-oxo-2,3-dihydro-1H-benzo[d]imidazol-1-yl)piperidin-1-yl)ethyl)benzamide
CID 21428971
N-[1,3-Dimethyl-6-[(2r)-2-Methylpiperazin-1-Yl]-2-Oxidanylidene-Benzimidazol-5-Yl]-N-Ethyl-2-Methoxy-Benzamide
CID 121232406
4-Allyloxy-N-(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzoimidazol-5-yl)-benzamide
CID 6472813
N-[4-(4-benzyl-1-piperazinyl)phenyl]-4-methoxybenzamide
CID 1048420
4-(4-methoxybenzylamino)-N-(2-aminophenyl)benzamide
CID 22478630
N-[2-[(4-methoxybenzoyl)amino]phenyl]-4-(4-methyl-1,4-diazepan-1-yl)benzamide
CID 56849975
5-methoxy-N-[4-(3-methylbutylcarbamoyl)phenyl]-1,3-dihydroisoindole-2-carboxamide
CID 57509685
N-[2,3-Dihydro-1,3-dimethyl-6-[(2S)-2-methyl-1-piperazinyl]-2-oxo-1H-benzimidazol-5-yl]-2-methoxybenzamide
CID 127043876
N-(2-amino-4-fluorophenyl)-4-[[(3E)-3-[(4-methoxyphenyl)methylidene]-2-oxopiperidin-1-yl]methyl]benzamide
CID 141528226
N-(4-methoxyphenyl)-1,3-dimethyl-2-oxobenzimidazole-5-carboxamide
CID 1091844

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-ethylpiperazin-1-yl)phenyl]-1-[(4-methoxyphenyl)methyl]-2-oxo-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-[4-(4-ethylpiperazin-1-yl)phenyl]-1-[(4-methoxyphenyl)methyl]-2-oxo-3H-benzimidazole-5-carboxamide (CID 3232141) is N-[4-(4-ethylpiperazin-1-yl)phenyl]-1-[(4-methoxyphenyl)methyl]-2-oxo-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-[4-(4-ethylpiperazin-1-yl)phenyl]-1-[(4-methoxyphenyl)methyl]-2-oxo-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-[4-(4-ethylpiperazin-1-yl)phenyl]-1-[(4-methoxyphenyl)methyl]-2-oxo-3H-benzimidazole-5-carboxamide is CCN1CCN(c2ccc(NC(=O)c3ccc4c(c3)[nH]c(=O)n4Cc3ccc(OC)cc3)cc2)CC1.
What is the InChIKey of N-[4-(4-ethylpiperazin-1-yl)phenyl]-1-[(4-methoxyphenyl)methyl]-2-oxo-3H-benzimidazole-5-carboxamide?
The InChIKey is VDZRKCWCPDTKLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O3/c1-3-31-14-16-32(17-15-31)23-9-7-22(8-10-23)29-27(34)21-6-13-26-25(18-21)30-28(35)33(26)19-20-4-11-24(36-2)12-5-20/h4-13,18H,3,14-17,19H2,1-2H3,(H,29,34)(H,30,35).
What are the key properties of N-[4-(4-ethylpiperazin-1-yl)phenyl]-1-[(4-methoxyphenyl)methyl]-2-oxo-3H-benzimidazole-5-carboxamide?
N-[4-(4-ethylpiperazin-1-yl)phenyl]-1-[(4-methoxyphenyl)methyl]-2-oxo-3H-benzimidazole-5-carboxamide has a molecular weight of 485.59 g/mol, XLogP of 3.78, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-ethylpiperazin-1-yl)phenyl]-1-[(4-methoxyphenyl)methyl]-2-oxo-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 3232141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).