N-(3,4-dimethoxyphenyl)-2-[2-[4-(2-methylpropanoylamino)phenyl]ethyl]-3H-benzimidazole-5-carboxamide

C28H30N4O4 — CID 50789464

IUPACN-(3,4-dimethoxyphenyl)-2-[2-[4-(2-methylpropanoylamino)phenyl]ethyl]-3H-benzimidazole-5-carboxamide
SMILESCOc1ccc(NC(=O)c2ccc3nc(CCc4ccc(NC(=O)C(C)C)cc4)[nH]c3c2)cc1OC
InChIInChI=1S/C28H30N4O4/c1-17(2)27(33)29-20-9-5-18(6-10-20)7-14-26-31-22-12-8-19(15-23(22)32-26)28(34)30-21-11-13-24(35-3)25(16-21)36-4/h5-6,8-13,15-17H,7,14H2,1-4H3,(H,29,33)(H,30,34)(H,31,32)
InChIKeyHMWBWFROYWJCOX-UHFFFAOYSA-N
MW486.57 g/mol
LogP5.21
Rot. Bonds9

About N-(3,4-dimethoxyphenyl)-2-[2-[4-(2-methylpropanoylamino)phenyl]ethyl]-3H-benzimidazole-5-carboxamide

N-(3,4-dimethoxyphenyl)-2-[2-[4-(2-methylpropanoylamino)phenyl]ethyl]-3H-benzimidazole-5-carboxamide (PubChem CID 50789464) has the molecular formula C28H30N4O4 and a molecular weight of 486.57 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)-2-[2-[4-(2-methylpropanoylamino)phenyl]ethyl]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-(3,4-dimethoxyphenyl)-2-[2-[4-(2-methylpropanoylamino)phenyl]ethyl]-3H-benzimidazole-5-carboxamide
PubChem CID50789464
Molecular FormulaC28H30N4O4
Molecular Weight486.57 g/mol
Exact Mass486.23
IUPAC NameN-(3,4-dimethoxyphenyl)-2-[2-[4-(2-methylpropanoylamino)phenyl]ethyl]-3H-benzimidazole-5-carboxamide
SMILESCOc1ccc(NC(=O)c2ccc3nc(CCc4ccc(NC(=O)C(C)C)cc4)[nH]c3c2)cc1OC
InChIInChI=1S/C28H30N4O4/c1-17(2)27(33)29-20-9-5-18(6-10-20)7-14-26-31-22-12-8-19(15-23(22)32-26)28(34)30-21-11-13-24(35-3)25(16-21)36-4/h5-6,8-13,15-17H,7,14H2,1-4H3,(H,29,33)(H,30,34)(H,31,32)
InChIKeyHMWBWFROYWJCOX-UHFFFAOYSA-N
XLogP5.21
TPSA105.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.57
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-(3,4-dimethoxyphenyl)-2-[2-[4-(2-methylpropanoylamino)phenyl]ethyl]-3H-benzimidazole-5-carboxamide with MolForge

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Related Compounds

2-[2-(4-acetamidophenyl)ethyl]-N-(5-chloro-2,4-dimethoxyphenyl)-3H-benzimidazole-5-carboxamide
CID 46335008
2-[2-(4-acetamidophenyl)ethyl]-N-(3-bromophenyl)-3H-benzimidazole-5-carboxamide
CID 46335025
4-(diethylamino)-N-[2-[2-(4-methoxyphenyl)ethyl]-3H-benzimidazol-5-yl]benzamide
CID 139827149
N-(4-fluorophenyl)-2-[2-[4-(propanoylamino)phenyl]ethyl]-3H-benzimidazole-5-carboxamide
CID 50789623
4-methyl-N-[2-(2-phenylethyl)-3H-benzimidazol-5-yl]benzamide
CID 46328967
N-(3,4-dimethoxyphenyl)-2-(2-ethyl-3H-benzimidazol-5-yl)acetamide
CID 110772778
N-(3,4-dimethoxyphenyl)-3-(2-propyl-3H-benzimidazol-5-yl)propanamide
CID 53131237
N-(3,4-dimethoxyphenyl)-4-methoxy-3-(2-methylpropanoylamino)benzamide
CID 118877995
3-fluoro-4-methyl-N-[2-(2-phenylethyl)-3H-benzimidazol-5-yl]benzamide
CID 46328987
4-chloro-N-[2-(2-phenylethyl)-3H-benzimidazol-5-yl]benzamide
CID 46328956
3,4-dimethoxy-N-[3-methoxy-4-(2-methylpropanoylamino)phenyl]benzamide
CID 6459943
2-[2-(4-acetamidophenyl)ethyl]-N-(2,3-dimethylphenyl)-3H-benzimidazole-5-carboxamide
CID 50789590

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethoxyphenyl)-2-[2-[4-(2-methylpropanoylamino)phenyl]ethyl]-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-(3,4-dimethoxyphenyl)-2-[2-[4-(2-methylpropanoylamino)phenyl]ethyl]-3H-benzimidazole-5-carboxamide (CID 50789464) is N-(3,4-dimethoxyphenyl)-2-[2-[4-(2-methylpropanoylamino)phenyl]ethyl]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-(3,4-dimethoxyphenyl)-2-[2-[4-(2-methylpropanoylamino)phenyl]ethyl]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-(3,4-dimethoxyphenyl)-2-[2-[4-(2-methylpropanoylamino)phenyl]ethyl]-3H-benzimidazole-5-carboxamide is COc1ccc(NC(=O)c2ccc3nc(CCc4ccc(NC(=O)C(C)C)cc4)[nH]c3c2)cc1OC.
What is the InChIKey of N-(3,4-dimethoxyphenyl)-2-[2-[4-(2-methylpropanoylamino)phenyl]ethyl]-3H-benzimidazole-5-carboxamide?
The InChIKey is HMWBWFROYWJCOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O4/c1-17(2)27(33)29-20-9-5-18(6-10-20)7-14-26-31-22-12-8-19(15-23(22)32-26)28(34)30-21-11-13-24(35-3)25(16-21)36-4/h5-6,8-13,15-17H,7,14H2,1-4H3,(H,29,33)(H,30,34)(H,31,32).
What are the key properties of N-(3,4-dimethoxyphenyl)-2-[2-[4-(2-methylpropanoylamino)phenyl]ethyl]-3H-benzimidazole-5-carboxamide?
N-(3,4-dimethoxyphenyl)-2-[2-[4-(2-methylpropanoylamino)phenyl]ethyl]-3H-benzimidazole-5-carboxamide has a molecular weight of 486.57 g/mol, XLogP of 5.21, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethoxyphenyl)-2-[2-[4-(2-methylpropanoylamino)phenyl]ethyl]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 50789464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).