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'}

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Related Compounds

Norchlorcyclizine
CID 9340
Uamc00039
CID 11232124
1-Benzyl-N-{3-[4-(2,6-Dichlorophenyl)piperidin-1-Yl]propyl}-D-Prolinamide
CID 25001412
1-[Bis(4-chlorophenyl)methyl]piperazine
CID 285510
Norchlorcyclizine, (-)-
CID 668697
2-(S)-Amino-4-(2-chloro-benzylamino)-1-piperidin-1-yl-butan-1-one
CID 11232123
N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-chlorobenzamide hydrochloride
CID 14783875
(4R,5R)-5-amino-4-(2-chlorophenyl)-1-(cyclohexylmethyl)piperidin-2-one
CID 16204462
(S)-2-Amino-4-[(4-chloro-benzyl)-methyl-amino]-1-piperidin-1-yl-butan-1-one
CID 10019118
(S)-2-Amino-4-(4-chloro-benzylamino)-1-(4-methyl-piperidin-1-yl)-butan-1-one
CID 10403949
(S)-2-Amino-4-(4-chloro-benzylamino)-1-(4-fluoro-piperidin-1-yl)-butan-1-one
CID 11450265
(S)-2-Amino-4-(4-chloro-benzylamino)-1-(3-fluoro-piperidin-1-yl)-butan-1-one
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).