2-butyl-6-[(4-chlorophenyl)methylidene]-N-[2-[(2R)-piperidin-2-yl]ethoxy]cyclohexen-1-amine

C24H35ClN2O — CID 57032361

IUPAC2-butyl-6-[(4-chlorophenyl)methylidene]-N-[2-[(2R)-piperidin-2-yl]ethoxy]cyclohexen-1-amine
SMILESCCCCC1=C(NOCC[C@H]2CCCCN2)C(=Cc2ccc(Cl)cc2)CCC1
InChIInChI=1S/C24H35ClN2O/c1-2-3-7-20-8-6-9-21(18-19-11-13-22(25)14-12-19)24(20)27-28-17-15-23-10-4-5-16-26-23/h11-14,18,23,26-27H,2-10,15-17H2,1H3/t23-/m1/s1
InChIKeyQKJIYSKVNZCHGW-HSZRJFAPSA-N
MW403.01 g/mol
LogP6.41
Rot. Bonds9

About 2-butyl-6-[(4-chlorophenyl)methylidene]-N-[2-[(2R)-piperidin-2-yl]ethoxy]cyclohexen-1-amine

2-butyl-6-[(4-chlorophenyl)methylidene]-N-[2-[(2R)-piperidin-2-yl]ethoxy]cyclohexen-1-amine (PubChem CID 57032361) has the molecular formula C24H35ClN2O and a molecular weight of 403.01 g/mol. Its IUPAC name is 2-butyl-6-[(4-chlorophenyl)methylidene]-N-[2-[(2R)-piperidin-2-yl]ethoxy]cyclohexen-1-amine.

Molecular Properties

Compound Name2-butyl-6-[(4-chlorophenyl)methylidene]-N-[2-[(2R)-piperidin-2-yl]ethoxy]cyclohexen-1-amine
PubChem CID57032361
Molecular FormulaC24H35ClN2O
Molecular Weight403.01 g/mol
Exact Mass402.24
IUPAC Name2-butyl-6-[(4-chlorophenyl)methylidene]-N-[2-[(2R)-piperidin-2-yl]ethoxy]cyclohexen-1-amine
SMILESCCCCC1=C(NOCC[C@H]2CCCCN2)C(=Cc2ccc(Cl)cc2)CCC1
InChIInChI=1S/C24H35ClN2O/c1-2-3-7-20-8-6-9-21(18-19-11-13-22(25)14-12-19)24(20)27-28-17-15-23-10-4-5-16-26-23/h11-14,18,23,26-27H,2-10,15-17H2,1H3/t23-/m1/s1
InChIKeyQKJIYSKVNZCHGW-HSZRJFAPSA-N
XLogP6.41
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.01
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(4-Chlorophenyl)propoxy]piperidine
CID 23081468
6-[(4-chlorophenyl)methylidene]-N-[2-(propan-2-ylamino)ethoxy]cyclohexen-1-amine
CID 56613448
6-[(4-chlorophenyl)methylidene]-N-[3-[di(propan-2-yl)amino]propoxy]cyclohexen-1-amine
CID 56620931
1-(4-chlorophenyl)-N-(3-piperidin-1-ylpropoxy)hepta-1,3-dien-3-amine
CID 56976968
6-[(4-chlorophenyl)methylidene]-N-[2-[di(propan-2-yl)amino]ethoxy]-2-methylcyclohexen-1-amine
CID 56982194
2-butyl-6-[(4-chlorophenyl)methylidene]-N-[2-[(2R)-morpholin-2-yl]ethoxy]cyclohexen-1-amine
CID 56989812
1-(4-chlorophenyl)-6-methyl-N-(3-piperidin-1-ylpropoxy)hepta-1,3-dien-3-amine
CID 57088245
6-[(4-chlorophenyl)methylidene]-N-[(2R)-3-(dimethylamino)-2-methylpropoxy]-2-methylcyclohexen-1-amine
CID 57089829
6-[(4-chlorophenyl)methylidene]-2-methyl-N-[3-(4-methylpiperazin-1-yl)propoxy]cyclohexen-1-amine
CID 57121612
1-(4-chlorophenyl)-N-(2-piperidin-1-ylethoxy)nona-1,3-dien-3-amine
CID 57172335
2-butyl-5-[(4-chlorophenyl)methylidene]-N-[3-(dimethylamino)propoxy]cyclopenten-1-amine
CID 57229476
1-(4-chlorophenyl)-N-(2-piperidin-1-ylethoxy)hexa-1,3-dien-3-amine
CID 57292128

Frequently Asked Questions

What is the IUPAC name of 2-butyl-6-[(4-chlorophenyl)methylidene]-N-[2-[(2R)-piperidin-2-yl]ethoxy]cyclohexen-1-amine?
The IUPAC name of 2-butyl-6-[(4-chlorophenyl)methylidene]-N-[2-[(2R)-piperidin-2-yl]ethoxy]cyclohexen-1-amine (CID 57032361) is 2-butyl-6-[(4-chlorophenyl)methylidene]-N-[2-[(2R)-piperidin-2-yl]ethoxy]cyclohexen-1-amine.
What is the SMILES notation for 2-butyl-6-[(4-chlorophenyl)methylidene]-N-[2-[(2R)-piperidin-2-yl]ethoxy]cyclohexen-1-amine?
The canonical SMILES for 2-butyl-6-[(4-chlorophenyl)methylidene]-N-[2-[(2R)-piperidin-2-yl]ethoxy]cyclohexen-1-amine is CCCCC1=C(NOCC[C@H]2CCCCN2)C(=Cc2ccc(Cl)cc2)CCC1.
What is the InChIKey of 2-butyl-6-[(4-chlorophenyl)methylidene]-N-[2-[(2R)-piperidin-2-yl]ethoxy]cyclohexen-1-amine?
The InChIKey is QKJIYSKVNZCHGW-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H35ClN2O/c1-2-3-7-20-8-6-9-21(18-19-11-13-22(25)14-12-19)24(20)27-28-17-15-23-10-4-5-16-26-23/h11-14,18,23,26-27H,2-10,15-17H2,1H3/t23-/m1/s1.
What are the key properties of 2-butyl-6-[(4-chlorophenyl)methylidene]-N-[2-[(2R)-piperidin-2-yl]ethoxy]cyclohexen-1-amine?
2-butyl-6-[(4-chlorophenyl)methylidene]-N-[2-[(2R)-piperidin-2-yl]ethoxy]cyclohexen-1-amine has a molecular weight of 403.01 g/mol, XLogP of 6.41, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-6-[(4-chlorophenyl)methylidene]-N-[2-[(2R)-piperidin-2-yl]ethoxy]cyclohexen-1-amine is sourced from PubChem (CID 57032361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).