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

C28H38ClN3O — CID 25195536

IUPAC1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-4-(cyclohexylmethylamino)butan-1-one
SMILESO=C(CCCNCC1CCCCC1)N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C28H38ClN3O/c29-26-15-13-25(14-16-26)28(24-10-5-2-6-11-24)32-20-18-31(19-21-32)27(33)12-7-17-30-22-23-8-3-1-4-9-23/h2,5-6,10-11,13-16,23,28,30H,1,3-4,7-9,12,17-22H2
InChIKeyFBBLRLYJWSSKRP-UHFFFAOYSA-N
MW468.09 g/mol
LogP5.52
Rot. Bonds9

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

1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-4-(cyclohexylmethylamino)butan-1-one (PubChem CID 25195536) has the molecular formula C28H38ClN3O and a molecular weight of 468.09 g/mol. Its IUPAC name is 1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-4-(cyclohexylmethylamino)butan-1-one.

Molecular Properties

Compound Name1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-4-(cyclohexylmethylamino)butan-1-one
PubChem CID25195536
Molecular FormulaC28H38ClN3O
Molecular Weight468.09 g/mol
Exact Mass467.27
IUPAC Name1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-4-(cyclohexylmethylamino)butan-1-one
SMILESO=C(CCCNCC1CCCCC1)N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C28H38ClN3O/c29-26-15-13-25(14-16-26)28(24-10-5-2-6-11-24)32-20-18-31(19-21-32)27(33)12-7-17-30-22-23-8-3-1-4-9-23/h2,5-6,10-11,13-16,23,28,30H,1,3-4,7-9,12,17-22H2
InChIKeyFBBLRLYJWSSKRP-UHFFFAOYSA-N
XLogP5.52
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.09
LogP ≤ 55.52
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
4-((4-Chlorophenyl)(2,4-dichlorophenyl)methyl)-N-cyclohexylpiperazine-1-carboxamide
CID 44176908
(2R)-N-(adamantan-2-yl)-1-[(4-chlorophenyl)methyl]pyrrolidine-2-carboxamide
CID 46888841
(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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-4-(cyclohexylmethylamino)butan-1-one?
The IUPAC name of 1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-4-(cyclohexylmethylamino)butan-1-one (CID 25195536) is 1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-4-(cyclohexylmethylamino)butan-1-one.
What is the SMILES notation for 1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-4-(cyclohexylmethylamino)butan-1-one?
The canonical SMILES for 1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-4-(cyclohexylmethylamino)butan-1-one is O=C(CCCNCC1CCCCC1)N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-4-(cyclohexylmethylamino)butan-1-one?
The InChIKey is FBBLRLYJWSSKRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38ClN3O/c29-26-15-13-25(14-16-26)28(24-10-5-2-6-11-24)32-20-18-31(19-21-32)27(33)12-7-17-30-22-23-8-3-1-4-9-23/h2,5-6,10-11,13-16,23,28,30H,1,3-4,7-9,12,17-22H2.
What are the key properties of 1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-4-(cyclohexylmethylamino)butan-1-one?
1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-4-(cyclohexylmethylamino)butan-1-one has a molecular weight of 468.09 g/mol, XLogP of 5.52, 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-(cyclohexylmethylamino)butan-1-one is sourced from PubChem (CID 25195536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).