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

C24H41ClN2 — CID 58457450

IUPAC(2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(cyclopentylmethyl)-3-methylbutan-2-amine
SMILESCC(C)[C@H](CN1CCC(C2=CC=C(Cl)CC2)C(C)(C)C1)NCC1CCCC1
InChIInChI=1S/C24H41ClN2/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/h9,11,18-19,22-23,26H,5-8,10,12-17H2,1-4H3/t22?,23-/m0/s1
InChIKeyPBYSZCCBBDZVDF-WCSIJFPASA-N
MW393.06 g/mol
LogP5.98
Rot. Bonds7

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

(2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(cyclopentylmethyl)-3-methylbutan-2-amine (PubChem CID 58457450) has the molecular formula C24H41ClN2 and a molecular weight of 393.06 g/mol. Its IUPAC name is (2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(cyclopentylmethyl)-3-methylbutan-2-amine.

Molecular Properties

Compound Name(2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(cyclopentylmethyl)-3-methylbutan-2-amine
PubChem CID58457450
Molecular FormulaC24H41ClN2
Molecular Weight393.06 g/mol
Exact Mass392.30
IUPAC Name(2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(cyclopentylmethyl)-3-methylbutan-2-amine
SMILESCC(C)[C@H](CN1CCC(C2=CC=C(Cl)CC2)C(C)(C)C1)NCC1CCCC1
InChIInChI=1S/C24H41ClN2/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/h9,11,18-19,22-23,26H,5-8,10,12-17H2,1-4H3/t22?,23-/m0/s1
InChIKeyPBYSZCCBBDZVDF-WCSIJFPASA-N
XLogP5.98
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.06
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(cyclopentylmethyl)-3-methylbutan-2-amine?
The IUPAC name of (2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(cyclopentylmethyl)-3-methylbutan-2-amine (CID 58457450) is (2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(cyclopentylmethyl)-3-methylbutan-2-amine.
What is the SMILES notation for (2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(cyclopentylmethyl)-3-methylbutan-2-amine?
The canonical SMILES for (2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(cyclopentylmethyl)-3-methylbutan-2-amine is CC(C)[C@H](CN1CCC(C2=CC=C(Cl)CC2)C(C)(C)C1)NCC1CCCC1.
What is the InChIKey of (2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(cyclopentylmethyl)-3-methylbutan-2-amine?
The InChIKey is PBYSZCCBBDZVDF-WCSIJFPASA-N. The full InChI is InChI=1S/C24H41ClN2/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/h9,11,18-19,22-23,26H,5-8,10,12-17H2,1-4H3/t22?,23-/m0/s1.
What are the key properties of (2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(cyclopentylmethyl)-3-methylbutan-2-amine?
(2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(cyclopentylmethyl)-3-methylbutan-2-amine has a molecular weight of 393.06 g/mol, XLogP of 5.98, 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-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(cyclopentylmethyl)-3-methylbutan-2-amine is sourced from PubChem (CID 58457450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).