3-amino-4-[4-(2-chlorophenyl)phenyl]-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one

C32H37ClN4O2 — CID 66786163

IUPAC3-amino-4-[4-(2-chlorophenyl)phenyl]-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one
SMILESCOCCCn1c(C2CCCN(C(=O)CC(N)Cc3ccc(-c4ccccc4Cl)cc3)C2)nc2ccccc21
InChIInChI=1S/C32H37ClN4O2/c1-39-19-7-18-37-30-12-5-4-11-29(30)35-32(37)25-8-6-17-36(22-25)31(38)21-26(34)20-23-13-15-24(16-14-23)27-9-2-3-10-28(27)33/h2-5,9-16,25-26H,6-8,17-22,34H2,1H3
InChIKeyWHBTTZKGUICLGX-UHFFFAOYSA-N
MW545.13 g/mol
LogP6.06
Rot. Bonds10

About 3-amino-4-[4-(2-chlorophenyl)phenyl]-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one

3-amino-4-[4-(2-chlorophenyl)phenyl]-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one (PubChem CID 66786163) has the molecular formula C32H37ClN4O2 and a molecular weight of 545.13 g/mol. Its IUPAC name is 3-amino-4-[4-(2-chlorophenyl)phenyl]-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name3-amino-4-[4-(2-chlorophenyl)phenyl]-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one
PubChem CID66786163
Molecular FormulaC32H37ClN4O2
Molecular Weight545.13 g/mol
Exact Mass544.26
IUPAC Name3-amino-4-[4-(2-chlorophenyl)phenyl]-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one
SMILESCOCCCn1c(C2CCCN(C(=O)CC(N)Cc3ccc(-c4ccccc4Cl)cc3)C2)nc2ccccc21
InChIInChI=1S/C32H37ClN4O2/c1-39-19-7-18-37-30-12-5-4-11-29(30)35-32(37)25-8-6-17-36(22-25)31(38)21-26(34)20-23-13-15-24(16-14-23)27-9-2-3-10-28(27)33/h2-5,9-16,25-26H,6-8,17-22,34H2,1H3
InChIKeyWHBTTZKGUICLGX-UHFFFAOYSA-N
XLogP6.06
TPSA73.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.13
LogP ≤ 56.06
H-Bond Donors ≤ 51
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 3-amino-4-[4-(2-chlorophenyl)phenyl]-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one?
The IUPAC name of 3-amino-4-[4-(2-chlorophenyl)phenyl]-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one (CID 66786163) is 3-amino-4-[4-(2-chlorophenyl)phenyl]-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one.
What is the SMILES notation for 3-amino-4-[4-(2-chlorophenyl)phenyl]-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one?
The canonical SMILES for 3-amino-4-[4-(2-chlorophenyl)phenyl]-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one is COCCCn1c(C2CCCN(C(=O)CC(N)Cc3ccc(-c4ccccc4Cl)cc3)C2)nc2ccccc21.
What is the InChIKey of 3-amino-4-[4-(2-chlorophenyl)phenyl]-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one?
The InChIKey is WHBTTZKGUICLGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37ClN4O2/c1-39-19-7-18-37-30-12-5-4-11-29(30)35-32(37)25-8-6-17-36(22-25)31(38)21-26(34)20-23-13-15-24(16-14-23)27-9-2-3-10-28(27)33/h2-5,9-16,25-26H,6-8,17-22,34H2,1H3.
What are the key properties of 3-amino-4-[4-(2-chlorophenyl)phenyl]-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one?
3-amino-4-[4-(2-chlorophenyl)phenyl]-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one has a molecular weight of 545.13 g/mol, XLogP of 6.06, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[4-(2-chlorophenyl)phenyl]-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 66786163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).