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

C24H43ClN2 — CID 58457387

IUPAC(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(cyclopentylmethyl)-3-methylbutan-2-amine
SMILESCC(C)[C@H](CN1CCC(C2=CCC(Cl)CC2)C(C)(C)C1)NCC1CCCC1
InChIInChI=1S/C24H43ClN2/c1-18(2)23(26-15-19-7-5-6-8-19)16-27-14-13-22(24(3,4)17-27)20-9-11-21(25)12-10-20/h9,18-19,21-23,26H,5-8,10-17H2,1-4H3/t21?,22?,23-/m0/s1
InChIKeyPOPKPPLMQNFQFN-VNXZQDSDSA-N
MW395.08 g/mol
LogP5.86
Rot. Bonds7

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

(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(cyclopentylmethyl)-3-methylbutan-2-amine (PubChem CID 58457387) 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)-3-methylbutan-2-amine.

Molecular Properties

Compound Name(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(cyclopentylmethyl)-3-methylbutan-2-amine
PubChem CID58457387
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)-3-methylbutan-2-amine
SMILESCC(C)[C@H](CN1CCC(C2=CCC(Cl)CC2)C(C)(C)C1)NCC1CCCC1
InChIInChI=1S/C24H43ClN2/c1-18(2)23(26-15-19-7-5-6-8-19)16-27-14-13-22(24(3,4)17-27)20-9-11-21(25)12-10-20/h9,18-19,21-23,26H,5-8,10-17H2,1-4H3/t21?,22?,23-/m0/s1
InChIKeyPOPKPPLMQNFQFN-VNXZQDSDSA-N
XLogP5.86
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.08
LogP ≤ 55.86
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)-3-methylbutan-2-amine?
The IUPAC name of (2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(cyclopentylmethyl)-3-methylbutan-2-amine (CID 58457387) is (2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(cyclopentylmethyl)-3-methylbutan-2-amine.
What is the SMILES notation for (2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(cyclopentylmethyl)-3-methylbutan-2-amine?
The canonical SMILES for (2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(cyclopentylmethyl)-3-methylbutan-2-amine is CC(C)[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)-3-methylbutan-2-amine?
The InChIKey is POPKPPLMQNFQFN-VNXZQDSDSA-N. The full InChI is InChI=1S/C24H43ClN2/c1-18(2)23(26-15-19-7-5-6-8-19)16-27-14-13-22(24(3,4)17-27)20-9-11-21(25)12-10-20/h9,18-19,21-23,26H,5-8,10-17H2,1-4H3/t21?,22?,23-/m0/s1.
What are the key properties of (2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(cyclopentylmethyl)-3-methylbutan-2-amine?
(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(cyclopentylmethyl)-3-methylbutan-2-amine has a molecular weight of 395.08 g/mol, XLogP of 5.86, 7 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)-3-methylbutan-2-amine is sourced from PubChem (CID 58457387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).