N-[3-[1-[3-[2-(4-chlorophenyl)benzimidazol-1-yl]propyl]piperidin-4-yl]phenyl]-2-methylpropanamide

C31H35ClN4O — CID 25114722

IUPACN-[3-[1-[3-[2-(4-chlorophenyl)benzimidazol-1-yl]propyl]piperidin-4-yl]phenyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1cccc(C2CCN(CCCn3c(-c4ccc(Cl)cc4)nc4ccccc43)CC2)c1
InChIInChI=1S/C31H35ClN4O/c1-22(2)31(37)33-27-8-5-7-25(21-27)23-15-19-35(20-16-23)17-6-18-36-29-10-4-3-9-28(29)34-30(36)24-11-13-26(32)14-12-24/h3-5,7-14,21-23H,6,15-20H2,1-2H3,(H,33,37)
InChIKeyOOQXIKNUUFVXBE-UHFFFAOYSA-N
MW515.10 g/mol
LogP7.22
Rot. Bonds8

About N-[3-[1-[3-[2-(4-chlorophenyl)benzimidazol-1-yl]propyl]piperidin-4-yl]phenyl]-2-methylpropanamide

N-[3-[1-[3-[2-(4-chlorophenyl)benzimidazol-1-yl]propyl]piperidin-4-yl]phenyl]-2-methylpropanamide (PubChem CID 25114722) has the molecular formula C31H35ClN4O and a molecular weight of 515.10 g/mol. Its IUPAC name is N-[3-[1-[3-[2-(4-chlorophenyl)benzimidazol-1-yl]propyl]piperidin-4-yl]phenyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[3-[1-[3-[2-(4-chlorophenyl)benzimidazol-1-yl]propyl]piperidin-4-yl]phenyl]-2-methylpropanamide
PubChem CID25114722
Molecular FormulaC31H35ClN4O
Molecular Weight515.10 g/mol
Exact Mass514.25
IUPAC NameN-[3-[1-[3-[2-(4-chlorophenyl)benzimidazol-1-yl]propyl]piperidin-4-yl]phenyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1cccc(C2CCN(CCCn3c(-c4ccc(Cl)cc4)nc4ccccc43)CC2)c1
InChIInChI=1S/C31H35ClN4O/c1-22(2)31(37)33-27-8-5-7-25(21-27)23-15-19-35(20-16-23)17-6-18-36-29-10-4-3-9-28(29)34-30(36)24-11-13-26(32)14-12-24/h3-5,7-14,21-23H,6,15-20H2,1-2H3,(H,33,37)
InChIKeyOOQXIKNUUFVXBE-UHFFFAOYSA-N
XLogP7.22
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.10
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[3-[2-(4-chlorophenyl)benzimidazol-1-yl]propyl]piperidin-4-yl]phenyl]-2-methylpropanamide?
The IUPAC name of N-[3-[1-[3-[2-(4-chlorophenyl)benzimidazol-1-yl]propyl]piperidin-4-yl]phenyl]-2-methylpropanamide (CID 25114722) is N-[3-[1-[3-[2-(4-chlorophenyl)benzimidazol-1-yl]propyl]piperidin-4-yl]phenyl]-2-methylpropanamide.
What is the SMILES notation for N-[3-[1-[3-[2-(4-chlorophenyl)benzimidazol-1-yl]propyl]piperidin-4-yl]phenyl]-2-methylpropanamide?
The canonical SMILES for N-[3-[1-[3-[2-(4-chlorophenyl)benzimidazol-1-yl]propyl]piperidin-4-yl]phenyl]-2-methylpropanamide is CC(C)C(=O)Nc1cccc(C2CCN(CCCn3c(-c4ccc(Cl)cc4)nc4ccccc43)CC2)c1.
What is the InChIKey of N-[3-[1-[3-[2-(4-chlorophenyl)benzimidazol-1-yl]propyl]piperidin-4-yl]phenyl]-2-methylpropanamide?
The InChIKey is OOQXIKNUUFVXBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35ClN4O/c1-22(2)31(37)33-27-8-5-7-25(21-27)23-15-19-35(20-16-23)17-6-18-36-29-10-4-3-9-28(29)34-30(36)24-11-13-26(32)14-12-24/h3-5,7-14,21-23H,6,15-20H2,1-2H3,(H,33,37).
What are the key properties of N-[3-[1-[3-[2-(4-chlorophenyl)benzimidazol-1-yl]propyl]piperidin-4-yl]phenyl]-2-methylpropanamide?
N-[3-[1-[3-[2-(4-chlorophenyl)benzimidazol-1-yl]propyl]piperidin-4-yl]phenyl]-2-methylpropanamide has a molecular weight of 515.10 g/mol, XLogP of 7.22, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[3-[2-(4-chlorophenyl)benzimidazol-1-yl]propyl]piperidin-4-yl]phenyl]-2-methylpropanamide is sourced from PubChem (CID 25114722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).