(2R)-1-[(4R)-4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[5-(2-methylcyclohexyl)cyclohexa-1,3-dien-1-yl]methyl]butan-2-amine

C32H53ClN2 — CID 58457248

About (2R)-1-[(4R)-4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[5-(2-methylcyclohexyl)cyclohexa-1,3-dien-1-yl]methyl]butan-2-amine

(2R)-1-[(4R)-4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[5-(2-methylcyclohexyl)cyclohexa-1,3-dien-1-yl]methyl]butan-2-amine (PubChem CID 58457248) has the molecular formula C32H53ClN2 and a molecular weight of 501.24 g/mol. Its IUPAC name is (2R)-1-[(4R)-4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[5-(2-methylcyclohexyl)cyclohexa-1,3-dien-1-yl]methyl]butan-2-amine.

Molecular Properties

• Compound Name: (2R)-1-[(4R)-4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[5-(2-methylcyclohexyl)cyclohexa-1,3-dien-1-yl]methyl]butan-2-amine
• PubChem CID: 58457248
• Molecular Formula: C32H53ClN2
• Molecular Weight: 501.24 g/mol
• Exact Mass: 500.39
• IUPAC Name: (2R)-1-[(4R)-4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[5-(2-methylcyclohexyl)cyclohexa-1,3-dien-1-yl]methyl]butan-2-amine
• SMILES: CC1CCCCC1C1C=CC=C(CN[C@@H](CN2CC[C@H](C3CC=C(Cl)CC3)C(C)(C)C2)C(C)C)C1
• InChI: InChI=1S/C32H53ClN2/c1-23(2)31(34-20-25-10-8-11-27(19-25)29-12-7-6-9-24(29)3)21-35-18-17-30(32(4,5)22-35)26-13-15-28(33)16-14-26/h8,10-11,15,23-24,26-27,29-31,34H,6-7,9,12-14,16-22H2,1-5H3/t24?,26?,27?,29?,30-,31+/m1/s1
• InChIKey: UWCWDTMTSCELMI-VXMPNECZSA-N
• XLogP: 8.20
• TPSA: 15.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.24
LogP ≤ 5	8.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(4R)-4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[5-(2-methylcyclohexyl)cyclohexa-1,3-dien-1-yl]methyl]butan-2-amine?

The IUPAC name of (2R)-1-[(4R)-4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[5-(2-methylcyclohexyl)cyclohexa-1,3-dien-1-yl]methyl]butan-2-amine (CID 58457248) is (2R)-1-[(4R)-4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[5-(2-methylcyclohexyl)cyclohexa-1,3-dien-1-yl]methyl]butan-2-amine.

What is the SMILES notation for (2R)-1-[(4R)-4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[5-(2-methylcyclohexyl)cyclohexa-1,3-dien-1-yl]methyl]butan-2-amine?

The canonical SMILES for (2R)-1-[(4R)-4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[5-(2-methylcyclohexyl)cyclohexa-1,3-dien-1-yl]methyl]butan-2-amine is CC1CCCCC1C1C=CC=C(CN[C@@H](CN2CC[C@H](C3CC=C(Cl)CC3)C(C)(C)C2)C(C)C)C1.

What is the InChIKey of (2R)-1-[(4R)-4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[5-(2-methylcyclohexyl)cyclohexa-1,3-dien-1-yl]methyl]butan-2-amine?

The InChIKey is UWCWDTMTSCELMI-VXMPNECZSA-N. The full InChI is InChI=1S/C32H53ClN2/c1-23(2)31(34-20-25-10-8-11-27(19-25)29-12-7-6-9-24(29)3)21-35-18-17-30(32(4,5)22-35)26-13-15-28(33)16-14-26/h8,10-11,15,23-24,26-27,29-31,34H,6-7,9,12-14,16-22H2,1-5H3/t24?,26?,27?,29?,30-,31+/m1/s1.

What are the key properties of (2R)-1-[(4R)-4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[5-(2-methylcyclohexyl)cyclohexa-1,3-dien-1-yl]methyl]butan-2-amine?

(2R)-1-[(4R)-4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[5-(2-methylcyclohexyl)cyclohexa-1,3-dien-1-yl]methyl]butan-2-amine has a molecular weight of 501.24 g/mol, XLogP of 8.20, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[(4R)-4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[5-(2-methylcyclohexyl)cyclohexa-1,3-dien-1-yl]methyl]butan-2-amine is sourced from PubChem (CID 58457248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).