cis-(1S,3R)-3-[[[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-N-ethylcyclopentan-1-amine

C26H48ClN3 — CID 58457798

About cis-(1S,3R)-3-[[[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-N-ethylcyclopentan-1-amine

cis-(1S,3R)-3-[[[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-N-ethylcyclopentan-1-amine (PubChem CID 58457798) has the molecular formula C26H48ClN3 and a molecular weight of 438.14 g/mol. Its IUPAC name is cis-(1S,3R)-3-[[[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-N-ethylcyclopentan-1-amine.

Molecular Properties

• Compound Name: cis-(1S,3R)-3-[[[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-N-ethylcyclopentan-1-amine
• PubChem CID: 58457798
• Molecular Formula: C26H48ClN3
• Molecular Weight: 438.14 g/mol
• Exact Mass: 437.35
• IUPAC Name: cis-(1S,3R)-3-[[[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-N-ethylcyclopentan-1-amine
• SMILES: CCN[C@H]1CC[C@@H](CN[C@@H](CN2CCC(C3=CCC(Cl)CC3)C(C)(C)C2)C(C)C)C1
• InChI: InChI=1S/C26H48ClN3/c1-6-28-23-12-7-20(15-23)16-29-25(19(2)3)17-30-14-13-24(26(4,5)18-30)21-8-10-22(27)11-9-21/h8,19-20,22-25,28-29H,6-7,9-18H2,1-5H3/t20-,22?,23+,24?,25+/m1/s1
• InChIKey: BNKDCWJRNKHRQP-CFPMXIBVSA-N
• XLogP: 5.44
• TPSA: 27.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.14
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[[[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-N-ethylcyclopentan-1-amine?

The IUPAC name of cis-(1S,3R)-3-[[[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-N-ethylcyclopentan-1-amine (CID 58457798) is cis-(1S,3R)-3-[[[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-N-ethylcyclopentan-1-amine.

What is the SMILES notation for cis-(1S,3R)-3-[[[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-N-ethylcyclopentan-1-amine?

The canonical SMILES for cis-(1S,3R)-3-[[[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-N-ethylcyclopentan-1-amine is CCN[C@H]1CC[C@@H](CN[C@@H](CN2CCC(C3=CCC(Cl)CC3)C(C)(C)C2)C(C)C)C1.

What is the InChIKey of cis-(1S,3R)-3-[[[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-N-ethylcyclopentan-1-amine?

The InChIKey is BNKDCWJRNKHRQP-CFPMXIBVSA-N. The full InChI is InChI=1S/C26H48ClN3/c1-6-28-23-12-7-20(15-23)16-29-25(19(2)3)17-30-14-13-24(26(4,5)18-30)21-8-10-22(27)11-9-21/h8,19-20,22-25,28-29H,6-7,9-18H2,1-5H3/t20-,22?,23+,24?,25+/m1/s1.

What are the key properties of cis-(1S,3R)-3-[[[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-N-ethylcyclopentan-1-amine?

cis-(1S,3R)-3-[[[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-N-ethylcyclopentan-1-amine has a molecular weight of 438.14 g/mol, XLogP of 5.44, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1S,3R)-3-[[[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-N-ethylcyclopentan-1-amine is sourced from PubChem (CID 58457798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).