2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-3H-benzimidazole-5-carboxamide

C25H25N5O2 — CID 10113332

IUPAC2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-3H-benzimidazole-5-carboxamide
SMILESCOc1ccc(N2CCN(c3ccc(-c4nc5ccc(C(N)=O)cc5[nH]4)cc3)CC2)cc1
InChIInChI=1S/C25H25N5O2/c1-32-21-9-7-20(8-10-21)30-14-12-29(13-15-30)19-5-2-17(3-6-19)25-27-22-11-4-18(24(26)31)16-23(22)28-25/h2-11,16H,12-15H2,1H3,(H2,26,31)(H,27,28)
InChIKeyJKOPNOKXGVFGRE-UHFFFAOYSA-N
MW427.51 g/mol
LogP3.66
Rot. Bonds5

About 2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-3H-benzimidazole-5-carboxamide

2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-3H-benzimidazole-5-carboxamide (PubChem CID 10113332) has the molecular formula C25H25N5O2 and a molecular weight of 427.51 g/mol. Its IUPAC name is 2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-3H-benzimidazole-5-carboxamide
PubChem CID10113332
Molecular FormulaC25H25N5O2
Molecular Weight427.51 g/mol
Exact Mass427.20
IUPAC Name2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-3H-benzimidazole-5-carboxamide
SMILESCOc1ccc(N2CCN(c3ccc(-c4nc5ccc(C(N)=O)cc5[nH]4)cc3)CC2)cc1
InChIInChI=1S/C25H25N5O2/c1-32-21-9-7-20(8-10-21)30-14-12-29(13-15-30)19-5-2-17(3-6-19)25-27-22-11-4-18(24(26)31)16-23(22)28-25/h2-11,16H,12-15H2,1H3,(H2,26,31)(H,27,28)
InChIKeyJKOPNOKXGVFGRE-UHFFFAOYSA-N
XLogP3.66
TPSA87.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

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Related Compounds

2-[4-[2-(1-phenylpiperidin-4-yl)ethoxy]phenyl]-3H-benzimidazole-5-carboxamide
CID 67073354
methyl 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 1229665
ethyl 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate;dihydrate
CID 134694491
(2-oxo-2-pyrrolidin-1-ylethyl) 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 23971813
2-[4-(3-piperidin-1-ylpropoxy)phenyl]-3H-benzimidazole-5-carboxamide
CID 11538128
4-(6-methoxy-1H-benzimidazol-2-yl)benzoate
CID 86674000
1-[4-[4-(6-bromo-1H-benzimidazol-2-yl)phenyl]piperazin-1-yl]ethanone
CID 103597100
N,2-bis(4-morpholin-4-ylphenyl)-3H-benzimidazole-5-carboxamide
CID 67687499
4-[4-(6-methoxy-3-methylquinolin-2-yl)piperazin-1-yl]benzamide
CID 75442529
2-[4-[(1-benzylpiperidin-4-yl)methoxy]phenyl]-3H-benzimidazole-5-carboxamide
CID 11524997
(2-oxo-2-pyridin-4-ylethyl) 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 23831665
2-[4-[3-(diethylcarbamoyl)phenoxy]phenyl]-3H-benzimidazole-5-carboxamide
CID 10274172

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-3H-benzimidazole-5-carboxamide?
The IUPAC name of 2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-3H-benzimidazole-5-carboxamide (CID 10113332) is 2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for 2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-3H-benzimidazole-5-carboxamide is COc1ccc(N2CCN(c3ccc(-c4nc5ccc(C(N)=O)cc5[nH]4)cc3)CC2)cc1.
What is the InChIKey of 2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-3H-benzimidazole-5-carboxamide?
The InChIKey is JKOPNOKXGVFGRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O2/c1-32-21-9-7-20(8-10-21)30-14-12-29(13-15-30)19-5-2-17(3-6-19)25-27-22-11-4-18(24(26)31)16-23(22)28-25/h2-11,16H,12-15H2,1H3,(H2,26,31)(H,27,28).
What are the key properties of 2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-3H-benzimidazole-5-carboxamide?
2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-3H-benzimidazole-5-carboxamide has a molecular weight of 427.51 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 10113332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).