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

C30H34ClN5O — CID 11656489

IUPACN-[3-[1-[3-[[1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]amino]propyl]piperidin-4-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(C2CCN(CCCNc3nc4ccccc4n3Cc3cccc(Cl)c3)CC2)c1
InChIInChI=1S/C30H34ClN5O/c1-22(37)33-27-10-5-8-25(20-27)24-13-17-35(18-14-24)16-6-15-32-30-34-28-11-2-3-12-29(28)36(30)21-23-7-4-9-26(31)19-23/h2-5,7-12,19-20,24H,6,13-18,21H2,1H3,(H,32,34)(H,33,37)
InChIKeyQJBBOYHOSJOQGY-UHFFFAOYSA-N
MW516.09 g/mol
LogP6.38
Rot. Bonds9

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

N-[3-[1-[3-[[1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]amino]propyl]piperidin-4-yl]phenyl]acetamide (PubChem CID 11656489) has the molecular formula C30H34ClN5O and a molecular weight of 516.09 g/mol. Its IUPAC name is N-[3-[1-[3-[[1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]amino]propyl]piperidin-4-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[1-[3-[[1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]amino]propyl]piperidin-4-yl]phenyl]acetamide
PubChem CID11656489
Molecular FormulaC30H34ClN5O
Molecular Weight516.09 g/mol
Exact Mass515.25
IUPAC NameN-[3-[1-[3-[[1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]amino]propyl]piperidin-4-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(C2CCN(CCCNc3nc4ccccc4n3Cc3cccc(Cl)c3)CC2)c1
InChIInChI=1S/C30H34ClN5O/c1-22(37)33-27-10-5-8-25(20-27)24-13-17-35(18-14-24)16-6-15-32-30-34-28-11-2-3-12-29(28)36(30)21-23-7-4-9-26(31)19-23/h2-5,7-12,19-20,24H,6,13-18,21H2,1H3,(H,32,34)(H,33,37)
InChIKeyQJBBOYHOSJOQGY-UHFFFAOYSA-N
XLogP6.38
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.09
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[3-[[1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]amino]propyl]piperidin-4-yl]phenyl]acetamide?
The IUPAC name of N-[3-[1-[3-[[1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]amino]propyl]piperidin-4-yl]phenyl]acetamide (CID 11656489) is N-[3-[1-[3-[[1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]amino]propyl]piperidin-4-yl]phenyl]acetamide.
What is the SMILES notation for N-[3-[1-[3-[[1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]amino]propyl]piperidin-4-yl]phenyl]acetamide?
The canonical SMILES for N-[3-[1-[3-[[1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]amino]propyl]piperidin-4-yl]phenyl]acetamide is CC(=O)Nc1cccc(C2CCN(CCCNc3nc4ccccc4n3Cc3cccc(Cl)c3)CC2)c1.
What is the InChIKey of N-[3-[1-[3-[[1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]amino]propyl]piperidin-4-yl]phenyl]acetamide?
The InChIKey is QJBBOYHOSJOQGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClN5O/c1-22(37)33-27-10-5-8-25(20-27)24-13-17-35(18-14-24)16-6-15-32-30-34-28-11-2-3-12-29(28)36(30)21-23-7-4-9-26(31)19-23/h2-5,7-12,19-20,24H,6,13-18,21H2,1H3,(H,32,34)(H,33,37).
What are the key properties of N-[3-[1-[3-[[1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]amino]propyl]piperidin-4-yl]phenyl]acetamide?
N-[3-[1-[3-[[1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]amino]propyl]piperidin-4-yl]phenyl]acetamide has a molecular weight of 516.09 g/mol, XLogP of 6.38, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[3-[[1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]amino]propyl]piperidin-4-yl]phenyl]acetamide is sourced from PubChem (CID 11656489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).