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

C25H45ClN2 — CID 58457412

IUPAC(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(cyclopentylmethyl)hexan-2-amine
SMILESCCCC[C@H](CN1CCC(C2=CCC(Cl)CC2)C(C)(C)C1)NCC1CCCC1
InChIInChI=1S/C25H45ClN2/c1-4-5-10-23(27-17-20-8-6-7-9-20)18-28-16-15-24(25(2,3)19-28)21-11-13-22(26)14-12-21/h11,20,22-24,27H,4-10,12-19H2,1-3H3/t22?,23-,24?/m1/s1
InChIKeyZNDYLWQQCMSPMY-NSQNTRMNSA-N
MW409.10 g/mol
LogP6.39
Rot. Bonds9

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

(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(cyclopentylmethyl)hexan-2-amine (PubChem CID 58457412) has the molecular formula C25H45ClN2 and a molecular weight of 409.10 g/mol. Its IUPAC name is (2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(cyclopentylmethyl)hexan-2-amine.

Molecular Properties

Compound Name(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(cyclopentylmethyl)hexan-2-amine
PubChem CID58457412
Molecular FormulaC25H45ClN2
Molecular Weight409.10 g/mol
Exact Mass408.33
IUPAC Name(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(cyclopentylmethyl)hexan-2-amine
SMILESCCCC[C@H](CN1CCC(C2=CCC(Cl)CC2)C(C)(C)C1)NCC1CCCC1
InChIInChI=1S/C25H45ClN2/c1-4-5-10-23(27-17-20-8-6-7-9-20)18-28-16-15-24(25(2,3)19-28)21-11-13-22(26)14-12-21/h11,20,22-24,27H,4-10,12-19H2,1-3H3/t22?,23-,24?/m1/s1
InChIKeyZNDYLWQQCMSPMY-NSQNTRMNSA-N
XLogP6.39
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.10
LogP ≤ 56.39
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)hexan-2-amine?
The IUPAC name of (2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(cyclopentylmethyl)hexan-2-amine (CID 58457412) is (2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(cyclopentylmethyl)hexan-2-amine.
What is the SMILES notation for (2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(cyclopentylmethyl)hexan-2-amine?
The canonical SMILES for (2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(cyclopentylmethyl)hexan-2-amine is CCCC[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)hexan-2-amine?
The InChIKey is ZNDYLWQQCMSPMY-NSQNTRMNSA-N. The full InChI is InChI=1S/C25H45ClN2/c1-4-5-10-23(27-17-20-8-6-7-9-20)18-28-16-15-24(25(2,3)19-28)21-11-13-22(26)14-12-21/h11,20,22-24,27H,4-10,12-19H2,1-3H3/t22?,23-,24?/m1/s1.
What are the key properties of (2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(cyclopentylmethyl)hexan-2-amine?
(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(cyclopentylmethyl)hexan-2-amine has a molecular weight of 409.10 g/mol, XLogP of 6.39, 9 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)hexan-2-amine is sourced from PubChem (CID 58457412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).