1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-4-[(4-propan-2-ylphenyl)methylamino]butan-1-one

C31H38ClN3O — CID 25221265

IUPAC1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-4-[(4-propan-2-ylphenyl)methylamino]butan-1-one
SMILESCC(C)c1ccc(CNCCCC(=O)N2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C31H38ClN3O/c1-24(2)26-12-10-25(11-13-26)23-33-18-6-9-30(36)34-19-21-35(22-20-34)31(27-7-4-3-5-8-27)28-14-16-29(32)17-15-28/h3-5,7-8,10-17,24,31,33H,6,9,18-23H2,1-2H3
InChIKeySCFCZEJBFLOUQO-UHFFFAOYSA-N
MW504.12 g/mol
LogP6.27
Rot. Bonds10

About 1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-4-[(4-propan-2-ylphenyl)methylamino]butan-1-one

1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-4-[(4-propan-2-ylphenyl)methylamino]butan-1-one (PubChem CID 25221265) has the molecular formula C31H38ClN3O and a molecular weight of 504.12 g/mol. Its IUPAC name is 1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-4-[(4-propan-2-ylphenyl)methylamino]butan-1-one.

Molecular Properties

Compound Name1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-4-[(4-propan-2-ylphenyl)methylamino]butan-1-one
PubChem CID25221265
Molecular FormulaC31H38ClN3O
Molecular Weight504.12 g/mol
Exact Mass503.27
IUPAC Name1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-4-[(4-propan-2-ylphenyl)methylamino]butan-1-one
SMILESCC(C)c1ccc(CNCCCC(=O)N2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C31H38ClN3O/c1-24(2)26-12-10-25(11-13-26)23-33-18-6-9-30(36)34-19-21-35(22-20-34)31(27-7-4-3-5-8-27)28-14-16-29(32)17-15-28/h3-5,7-8,10-17,24,31,33H,6,9,18-23H2,1-2H3
InChIKeySCFCZEJBFLOUQO-UHFFFAOYSA-N
XLogP6.27
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.12
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-4-[(4-propan-2-ylphenyl)methylamino]butan-1-one?
The IUPAC name of 1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-4-[(4-propan-2-ylphenyl)methylamino]butan-1-one (CID 25221265) is 1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-4-[(4-propan-2-ylphenyl)methylamino]butan-1-one.
What is the SMILES notation for 1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-4-[(4-propan-2-ylphenyl)methylamino]butan-1-one?
The canonical SMILES for 1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-4-[(4-propan-2-ylphenyl)methylamino]butan-1-one is CC(C)c1ccc(CNCCCC(=O)N2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)cc1.
What is the InChIKey of 1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-4-[(4-propan-2-ylphenyl)methylamino]butan-1-one?
The InChIKey is SCFCZEJBFLOUQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38ClN3O/c1-24(2)26-12-10-25(11-13-26)23-33-18-6-9-30(36)34-19-21-35(22-20-34)31(27-7-4-3-5-8-27)28-14-16-29(32)17-15-28/h3-5,7-8,10-17,24,31,33H,6,9,18-23H2,1-2H3.
What are the key properties of 1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-4-[(4-propan-2-ylphenyl)methylamino]butan-1-one?
1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-4-[(4-propan-2-ylphenyl)methylamino]butan-1-one has a molecular weight of 504.12 g/mol, XLogP of 6.27, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-4-[(4-propan-2-ylphenyl)methylamino]butan-1-one is sourced from PubChem (CID 25221265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).