3-[3-[benzyl-[(3-chlorophenyl)methyl]amino]propyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid

C30H33ClN4O3 — CID 67178933

IUPAC3-[3-[benzyl-[(3-chlorophenyl)methyl]amino]propyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(n2c(=O)[nH]c3ccccc32)C(CCCN(Cc2ccccc2)Cc2cccc(Cl)c2)C1
InChIInChI=1S/C30H33ClN4O3/c31-25-12-6-10-23(18-25)20-33(19-22-8-2-1-3-9-22)16-7-11-24-21-34(30(37)38)17-15-27(24)35-28-14-5-4-13-26(28)32-29(35)36/h1-6,8-10,12-14,18,24,27H,7,11,15-17,19-21H2,(H,32,36)(H,37,38)
InChIKeyXIHMENZCCLJBKC-UHFFFAOYSA-N
MW533.07 g/mol
LogP6.01
Rot. Bonds9

About 3-[3-[benzyl-[(3-chlorophenyl)methyl]amino]propyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid

3-[3-[benzyl-[(3-chlorophenyl)methyl]amino]propyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid (PubChem CID 67178933) has the molecular formula C30H33ClN4O3 and a molecular weight of 533.07 g/mol. Its IUPAC name is 3-[3-[benzyl-[(3-chlorophenyl)methyl]amino]propyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[3-[benzyl-[(3-chlorophenyl)methyl]amino]propyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid
PubChem CID67178933
Molecular FormulaC30H33ClN4O3
Molecular Weight533.07 g/mol
Exact Mass532.22
IUPAC Name3-[3-[benzyl-[(3-chlorophenyl)methyl]amino]propyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(n2c(=O)[nH]c3ccccc32)C(CCCN(Cc2ccccc2)Cc2cccc(Cl)c2)C1
InChIInChI=1S/C30H33ClN4O3/c31-25-12-6-10-23(18-25)20-33(19-22-8-2-1-3-9-22)16-7-11-24-21-34(30(37)38)17-15-27(24)35-28-14-5-4-13-26(28)32-29(35)36/h1-6,8-10,12-14,18,24,27H,7,11,15-17,19-21H2,(H,32,36)(H,37,38)
InChIKeyXIHMENZCCLJBKC-UHFFFAOYSA-N
XLogP6.01
TPSA81.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.07
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[benzyl-[(3-chlorophenyl)methyl]amino]propyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid?
The IUPAC name of 3-[3-[benzyl-[(3-chlorophenyl)methyl]amino]propyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid (CID 67178933) is 3-[3-[benzyl-[(3-chlorophenyl)methyl]amino]propyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid.
What is the SMILES notation for 3-[3-[benzyl-[(3-chlorophenyl)methyl]amino]propyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid?
The canonical SMILES for 3-[3-[benzyl-[(3-chlorophenyl)methyl]amino]propyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid is O=C(O)N1CCC(n2c(=O)[nH]c3ccccc32)C(CCCN(Cc2ccccc2)Cc2cccc(Cl)c2)C1.
What is the InChIKey of 3-[3-[benzyl-[(3-chlorophenyl)methyl]amino]propyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid?
The InChIKey is XIHMENZCCLJBKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClN4O3/c31-25-12-6-10-23(18-25)20-33(19-22-8-2-1-3-9-22)16-7-11-24-21-34(30(37)38)17-15-27(24)35-28-14-5-4-13-26(28)32-29(35)36/h1-6,8-10,12-14,18,24,27H,7,11,15-17,19-21H2,(H,32,36)(H,37,38).
What are the key properties of 3-[3-[benzyl-[(3-chlorophenyl)methyl]amino]propyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid?
3-[3-[benzyl-[(3-chlorophenyl)methyl]amino]propyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid has a molecular weight of 533.07 g/mol, XLogP of 6.01, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[benzyl-[(3-chlorophenyl)methyl]amino]propyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid is sourced from PubChem (CID 67178933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).