1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-4-(2-methylpropylamino)butan-1-one

C25H34ClN3O — CID 25221148

IUPAC1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-4-(2-methylpropylamino)butan-1-one
SMILESCC(C)CNCCCC(=O)N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C25H34ClN3O/c1-20(2)19-27-14-6-9-24(30)28-15-17-29(18-16-28)25(21-7-4-3-5-8-21)22-10-12-23(26)13-11-22/h3-5,7-8,10-13,20,25,27H,6,9,14-19H2,1-2H3
InChIKeyKXMFWBOCXIMJKH-UHFFFAOYSA-N
MW428.02 g/mol
LogP4.60
Rot. Bonds9

About 1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-4-(2-methylpropylamino)butan-1-one

1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-4-(2-methylpropylamino)butan-1-one (PubChem CID 25221148) has the molecular formula C25H34ClN3O and a molecular weight of 428.02 g/mol. Its IUPAC name is 1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-4-(2-methylpropylamino)butan-1-one.

Molecular Properties

Compound Name1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-4-(2-methylpropylamino)butan-1-one
PubChem CID25221148
Molecular FormulaC25H34ClN3O
Molecular Weight428.02 g/mol
Exact Mass427.24
IUPAC Name1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-4-(2-methylpropylamino)butan-1-one
SMILESCC(C)CNCCCC(=O)N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C25H34ClN3O/c1-20(2)19-27-14-6-9-24(30)28-15-17-29(18-16-28)25(21-7-4-3-5-8-21)22-10-12-23(26)13-11-22/h3-5,7-8,10-13,20,25,27H,6,9,14-19H2,1-2H3
InChIKeyKXMFWBOCXIMJKH-UHFFFAOYSA-N
XLogP4.60
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.02
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-4-(2-methylpropylamino)butan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 9340
CID 9340
CID 11232124
CID 11232124
CID 25001412
CID 25001412
CID 285510
CID 285510
CID 668697
CID 668697
CID 11232123
CID 11232123
CID 14783875
CID 14783875
CID 16204462
CID 16204462
CID 10019118
CID 10019118
CID 10403949
CID 10403949
CID 11450265
CID 11450265
CID 11450266
CID 11450266

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-4-(2-methylpropylamino)butan-1-one?
The IUPAC name of 1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-4-(2-methylpropylamino)butan-1-one (CID 25221148) is 1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-4-(2-methylpropylamino)butan-1-one.
What is the SMILES notation for 1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-4-(2-methylpropylamino)butan-1-one?
The canonical SMILES for 1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-4-(2-methylpropylamino)butan-1-one is CC(C)CNCCCC(=O)N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-4-(2-methylpropylamino)butan-1-one?
The InChIKey is KXMFWBOCXIMJKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34ClN3O/c1-20(2)19-27-14-6-9-24(30)28-15-17-29(18-16-28)25(21-7-4-3-5-8-21)22-10-12-23(26)13-11-22/h3-5,7-8,10-13,20,25,27H,6,9,14-19H2,1-2H3.
What are the key properties of 1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-4-(2-methylpropylamino)butan-1-one?
1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-4-(2-methylpropylamino)butan-1-one has a molecular weight of 428.02 g/mol, XLogP of 4.60, 9 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-(2-methylpropylamino)butan-1-one is sourced from PubChem (CID 25221148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).