(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(cyclopentylmethyl)pentan-2-amine

C24H43ClN2 — CID 58457339

IUPAC(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(cyclopentylmethyl)pentan-2-amine
SMILESCCC[C@H](CN1CCC(C2=CCC(Cl)CC2)C(C)(C)C1)NCC1CCCC1
InChIInChI=1S/C24H43ClN2/c1-4-7-22(26-16-19-8-5-6-9-19)17-27-15-14-23(24(2,3)18-27)20-10-12-21(25)13-11-20/h10,19,21-23,26H,4-9,11-18H2,1-3H3/t21?,22-,23?/m1/s1
InChIKeyNEMXISWWMWGTCM-OOMBGRCJSA-N
MW395.08 g/mol
LogP6.00
Rot. Bonds8

About (2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(cyclopentylmethyl)pentan-2-amine

(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(cyclopentylmethyl)pentan-2-amine (PubChem CID 58457339) has the molecular formula C24H43ClN2 and a molecular weight of 395.08 g/mol. Its IUPAC name is (2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(cyclopentylmethyl)pentan-2-amine.

Molecular Properties

Compound Name(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(cyclopentylmethyl)pentan-2-amine
PubChem CID58457339
Molecular FormulaC24H43ClN2
Molecular Weight395.08 g/mol
Exact Mass394.31
IUPAC Name(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(cyclopentylmethyl)pentan-2-amine
SMILESCCC[C@H](CN1CCC(C2=CCC(Cl)CC2)C(C)(C)C1)NCC1CCCC1
InChIInChI=1S/C24H43ClN2/c1-4-7-22(26-16-19-8-5-6-9-19)17-27-15-14-23(24(2,3)18-27)20-10-12-21(25)13-11-20/h10,19,21-23,26H,4-9,11-18H2,1-3H3/t21?,22-,23?/m1/s1
InChIKeyNEMXISWWMWGTCM-OOMBGRCJSA-N
XLogP6.00
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.08
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(cyclopentylmethyl)pentan-2-amine?
The IUPAC name of (2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(cyclopentylmethyl)pentan-2-amine (CID 58457339) is (2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(cyclopentylmethyl)pentan-2-amine.
What is the SMILES notation for (2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(cyclopentylmethyl)pentan-2-amine?
The canonical SMILES for (2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(cyclopentylmethyl)pentan-2-amine is CCC[C@H](CN1CCC(C2=CCC(Cl)CC2)C(C)(C)C1)NCC1CCCC1.
What is the InChIKey of (2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(cyclopentylmethyl)pentan-2-amine?
The InChIKey is NEMXISWWMWGTCM-OOMBGRCJSA-N. The full InChI is InChI=1S/C24H43ClN2/c1-4-7-22(26-16-19-8-5-6-9-19)17-27-15-14-23(24(2,3)18-27)20-10-12-21(25)13-11-20/h10,19,21-23,26H,4-9,11-18H2,1-3H3/t21?,22-,23?/m1/s1.
What are the key properties of (2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(cyclopentylmethyl)pentan-2-amine?
(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(cyclopentylmethyl)pentan-2-amine has a molecular weight of 395.08 g/mol, XLogP of 6.00, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(cyclopentylmethyl)pentan-2-amine is sourced from PubChem (CID 58457339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).