2-[4-[(4-chlorophenyl)-piperazin-1-ylmethyl]phenyl]-3H-benzimidazole-5-carboxamide

C25H24ClN5O — CID 11983447

IUPAC2-[4-[(4-chlorophenyl)-piperazin-1-ylmethyl]phenyl]-3H-benzimidazole-5-carboxamide
SMILESNC(=O)c1ccc2nc(-c3ccc(C(c4ccc(Cl)cc4)N4CCNCC4)cc3)[nH]c2c1
InChIInChI=1S/C25H24ClN5O/c26-20-8-5-17(6-9-20)23(31-13-11-28-12-14-31)16-1-3-18(4-2-16)25-29-21-10-7-19(24(27)32)15-22(21)30-25/h1-10,15,23,28H,11-14H2,(H2,27,32)(H,29,30)
InChIKeyVKCMACPSSAPOBV-UHFFFAOYSA-N
MW445.95 g/mol
LogP3.98
Rot. Bonds5

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

2-[4-[(4-chlorophenyl)-piperazin-1-ylmethyl]phenyl]-3H-benzimidazole-5-carboxamide (PubChem CID 11983447) has the molecular formula C25H24ClN5O and a molecular weight of 445.95 g/mol. Its IUPAC name is 2-[4-[(4-chlorophenyl)-piperazin-1-ylmethyl]phenyl]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[4-[(4-chlorophenyl)-piperazin-1-ylmethyl]phenyl]-3H-benzimidazole-5-carboxamide
PubChem CID11983447
Molecular FormulaC25H24ClN5O
Molecular Weight445.95 g/mol
Exact Mass445.17
IUPAC Name2-[4-[(4-chlorophenyl)-piperazin-1-ylmethyl]phenyl]-3H-benzimidazole-5-carboxamide
SMILESNC(=O)c1ccc2nc(-c3ccc(C(c4ccc(Cl)cc4)N4CCNCC4)cc3)[nH]c2c1
InChIInChI=1S/C25H24ClN5O/c26-20-8-5-17(6-9-20)23(31-13-11-28-12-14-31)16-1-3-18(4-2-16)25-29-21-10-7-19(24(27)32)15-22(21)30-25/h1-10,15,23,28H,11-14H2,(H2,27,32)(H,29,30)
InChIKeyVKCMACPSSAPOBV-UHFFFAOYSA-N
XLogP3.98
TPSA87.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.95
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-chlorophenyl)-piperazin-1-ylmethyl]phenyl]-3H-benzimidazole-5-carboxamide?
The IUPAC name of 2-[4-[(4-chlorophenyl)-piperazin-1-ylmethyl]phenyl]-3H-benzimidazole-5-carboxamide (CID 11983447) is 2-[4-[(4-chlorophenyl)-piperazin-1-ylmethyl]phenyl]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[4-[(4-chlorophenyl)-piperazin-1-ylmethyl]phenyl]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for 2-[4-[(4-chlorophenyl)-piperazin-1-ylmethyl]phenyl]-3H-benzimidazole-5-carboxamide is NC(=O)c1ccc2nc(-c3ccc(C(c4ccc(Cl)cc4)N4CCNCC4)cc3)[nH]c2c1.
What is the InChIKey of 2-[4-[(4-chlorophenyl)-piperazin-1-ylmethyl]phenyl]-3H-benzimidazole-5-carboxamide?
The InChIKey is VKCMACPSSAPOBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN5O/c26-20-8-5-17(6-9-20)23(31-13-11-28-12-14-31)16-1-3-18(4-2-16)25-29-21-10-7-19(24(27)32)15-22(21)30-25/h1-10,15,23,28H,11-14H2,(H2,27,32)(H,29,30).
What are the key properties of 2-[4-[(4-chlorophenyl)-piperazin-1-ylmethyl]phenyl]-3H-benzimidazole-5-carboxamide?
2-[4-[(4-chlorophenyl)-piperazin-1-ylmethyl]phenyl]-3H-benzimidazole-5-carboxamide has a molecular weight of 445.95 g/mol, XLogP of 3.98, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-chlorophenyl)-piperazin-1-ylmethyl]phenyl]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 11983447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).