2-[4-[(4-chlorophenyl)-[methyl-[2-(methylamino)ethyl]amino]methyl]phenyl]-3H-benzimidazole-5-carboxamide

C25H26ClN5O — CID 11328339

IUPAC2-[4-[(4-chlorophenyl)-[methyl-[2-(methylamino)ethyl]amino]methyl]phenyl]-3H-benzimidazole-5-carboxamide
SMILESCNCCN(C)C(c1ccc(Cl)cc1)c1ccc(-c2nc3ccc(C(N)=O)cc3[nH]2)cc1
InChIInChI=1S/C25H26ClN5O/c1-28-13-14-31(2)23(17-7-10-20(26)11-8-17)16-3-5-18(6-4-16)25-29-21-12-9-19(24(27)32)15-22(21)30-25/h3-12,15,23,28H,13-14H2,1-2H3,(H2,27,32)(H,29,30)
InChIKeyQUBBLAXNKNPCKF-UHFFFAOYSA-N
MW447.97 g/mol
LogP4.22
Rot. Bonds8

About 2-[4-[(4-chlorophenyl)-[methyl-[2-(methylamino)ethyl]amino]methyl]phenyl]-3H-benzimidazole-5-carboxamide

2-[4-[(4-chlorophenyl)-[methyl-[2-(methylamino)ethyl]amino]methyl]phenyl]-3H-benzimidazole-5-carboxamide (PubChem CID 11328339) has the molecular formula C25H26ClN5O and a molecular weight of 447.97 g/mol. Its IUPAC name is 2-[4-[(4-chlorophenyl)-[methyl-[2-(methylamino)ethyl]amino]methyl]phenyl]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[4-[(4-chlorophenyl)-[methyl-[2-(methylamino)ethyl]amino]methyl]phenyl]-3H-benzimidazole-5-carboxamide
PubChem CID11328339
Molecular FormulaC25H26ClN5O
Molecular Weight447.97 g/mol
Exact Mass447.18
IUPAC Name2-[4-[(4-chlorophenyl)-[methyl-[2-(methylamino)ethyl]amino]methyl]phenyl]-3H-benzimidazole-5-carboxamide
SMILESCNCCN(C)C(c1ccc(Cl)cc1)c1ccc(-c2nc3ccc(C(N)=O)cc3[nH]2)cc1
InChIInChI=1S/C25H26ClN5O/c1-28-13-14-31(2)23(17-7-10-20(26)11-8-17)16-3-5-18(6-4-16)25-29-21-12-9-19(24(27)32)15-22(21)30-25/h3-12,15,23,28H,13-14H2,1-2H3,(H2,27,32)(H,29,30)
InChIKeyQUBBLAXNKNPCKF-UHFFFAOYSA-N
XLogP4.22
TPSA87.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.97
LogP ≤ 54.22
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)-[methyl-[2-(methylamino)ethyl]amino]methyl]phenyl]-3H-benzimidazole-5-carboxamide?
The IUPAC name of 2-[4-[(4-chlorophenyl)-[methyl-[2-(methylamino)ethyl]amino]methyl]phenyl]-3H-benzimidazole-5-carboxamide (CID 11328339) is 2-[4-[(4-chlorophenyl)-[methyl-[2-(methylamino)ethyl]amino]methyl]phenyl]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[4-[(4-chlorophenyl)-[methyl-[2-(methylamino)ethyl]amino]methyl]phenyl]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for 2-[4-[(4-chlorophenyl)-[methyl-[2-(methylamino)ethyl]amino]methyl]phenyl]-3H-benzimidazole-5-carboxamide is CNCCN(C)C(c1ccc(Cl)cc1)c1ccc(-c2nc3ccc(C(N)=O)cc3[nH]2)cc1.
What is the InChIKey of 2-[4-[(4-chlorophenyl)-[methyl-[2-(methylamino)ethyl]amino]methyl]phenyl]-3H-benzimidazole-5-carboxamide?
The InChIKey is QUBBLAXNKNPCKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN5O/c1-28-13-14-31(2)23(17-7-10-20(26)11-8-17)16-3-5-18(6-4-16)25-29-21-12-9-19(24(27)32)15-22(21)30-25/h3-12,15,23,28H,13-14H2,1-2H3,(H2,27,32)(H,29,30).
What are the key properties of 2-[4-[(4-chlorophenyl)-[methyl-[2-(methylamino)ethyl]amino]methyl]phenyl]-3H-benzimidazole-5-carboxamide?
2-[4-[(4-chlorophenyl)-[methyl-[2-(methylamino)ethyl]amino]methyl]phenyl]-3H-benzimidazole-5-carboxamide has a molecular weight of 447.97 g/mol, XLogP of 4.22, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-chlorophenyl)-[methyl-[2-(methylamino)ethyl]amino]methyl]phenyl]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 11328339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).