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

C25H43ClN2 — CID 58457310

IUPAC(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(2-cyclopentylethyl)-3-methylbutan-2-amine
SMILESCC(C)[C@H](CN1CCC(C2C=CC(Cl)=CC2)C(C)(C)C1)NCCC1CCCC1
InChIInChI=1S/C25H43ClN2/c1-19(2)24(27-15-13-20-7-5-6-8-20)17-28-16-14-23(25(3,4)18-28)21-9-11-22(26)12-10-21/h9,11-12,19-21,23-24,27H,5-8,10,13-18H2,1-4H3/t21?,23?,24-/m0/s1
InChIKeyPKJWCTJMEYNGAP-HQNXYIODSA-N
MW407.09 g/mol
LogP6.23
Rot. Bonds8

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

(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(2-cyclopentylethyl)-3-methylbutan-2-amine (PubChem CID 58457310) has the molecular formula C25H43ClN2 and a molecular weight of 407.09 g/mol. Its IUPAC name is (2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(2-cyclopentylethyl)-3-methylbutan-2-amine.

Molecular Properties

Compound Name(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(2-cyclopentylethyl)-3-methylbutan-2-amine
PubChem CID58457310
Molecular FormulaC25H43ClN2
Molecular Weight407.09 g/mol
Exact Mass406.31
IUPAC Name(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(2-cyclopentylethyl)-3-methylbutan-2-amine
SMILESCC(C)[C@H](CN1CCC(C2C=CC(Cl)=CC2)C(C)(C)C1)NCCC1CCCC1
InChIInChI=1S/C25H43ClN2/c1-19(2)24(27-15-13-20-7-5-6-8-20)17-28-16-14-23(25(3,4)18-28)21-9-11-22(26)12-10-21/h9,11-12,19-21,23-24,27H,5-8,10,13-18H2,1-4H3/t21?,23?,24-/m0/s1
InChIKeyPKJWCTJMEYNGAP-HQNXYIODSA-N
XLogP6.23
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.09
LogP ≤ 56.23
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-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(2-cyclopentylethyl)-3-methylbutan-2-amine?
The IUPAC name of (2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(2-cyclopentylethyl)-3-methylbutan-2-amine (CID 58457310) is (2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(2-cyclopentylethyl)-3-methylbutan-2-amine.
What is the SMILES notation for (2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(2-cyclopentylethyl)-3-methylbutan-2-amine?
The canonical SMILES for (2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(2-cyclopentylethyl)-3-methylbutan-2-amine is CC(C)[C@H](CN1CCC(C2C=CC(Cl)=CC2)C(C)(C)C1)NCCC1CCCC1.
What is the InChIKey of (2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(2-cyclopentylethyl)-3-methylbutan-2-amine?
The InChIKey is PKJWCTJMEYNGAP-HQNXYIODSA-N. The full InChI is InChI=1S/C25H43ClN2/c1-19(2)24(27-15-13-20-7-5-6-8-20)17-28-16-14-23(25(3,4)18-28)21-9-11-22(26)12-10-21/h9,11-12,19-21,23-24,27H,5-8,10,13-18H2,1-4H3/t21?,23?,24-/m0/s1.
What are the key properties of (2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(2-cyclopentylethyl)-3-methylbutan-2-amine?
(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(2-cyclopentylethyl)-3-methylbutan-2-amine has a molecular weight of 407.09 g/mol, XLogP of 6.23, 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-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(2-cyclopentylethyl)-3-methylbutan-2-amine is sourced from PubChem (CID 58457310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).