N'-[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-N-(cyclohexylmethyl)ethane-1,2-diamine

C27H50ClN3 — CID 58457800

About N'-[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-N-(cyclohexylmethyl)ethane-1,2-diamine

N'-[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-N-(cyclohexylmethyl)ethane-1,2-diamine (PubChem CID 58457800) has the molecular formula C27H50ClN3 and a molecular weight of 452.17 g/mol. Its IUPAC name is N'-[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-N-(cyclohexylmethyl)ethane-1,2-diamine.

Molecular Properties

• Compound Name: N'-[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-N-(cyclohexylmethyl)ethane-1,2-diamine
• PubChem CID: 58457800
• Molecular Formula: C27H50ClN3
• Molecular Weight: 452.17 g/mol
• Exact Mass: 451.37
• IUPAC Name: N'-[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-N-(cyclohexylmethyl)ethane-1,2-diamine
• SMILES: CC(C)[C@H](CN1CCC(C2CC=C(Cl)CC2)C(C)(C)C1)NCCNCC1CCCCC1
• InChI: InChI=1S/C27H50ClN3/c1-21(2)26(30-16-15-29-18-22-8-6-5-7-9-22)19-31-17-14-25(27(3,4)20-31)23-10-12-24(28)13-11-23/h12,21-23,25-26,29-30H,5-11,13-20H2,1-4H3/t23?,25?,26-/m0/s1
• InChIKey: FPLCSFSODJOHTI-HEIUKZKOSA-N
• XLogP: 6.04
• TPSA: 27.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.17
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-N-(cyclohexylmethyl)ethane-1,2-diamine?

The IUPAC name of N'-[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-N-(cyclohexylmethyl)ethane-1,2-diamine (CID 58457800) is N'-[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-N-(cyclohexylmethyl)ethane-1,2-diamine.

What is the SMILES notation for N'-[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-N-(cyclohexylmethyl)ethane-1,2-diamine?

The canonical SMILES for N'-[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-N-(cyclohexylmethyl)ethane-1,2-diamine is CC(C)[C@H](CN1CCC(C2CC=C(Cl)CC2)C(C)(C)C1)NCCNCC1CCCCC1.

What is the InChIKey of N'-[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-N-(cyclohexylmethyl)ethane-1,2-diamine?

The InChIKey is FPLCSFSODJOHTI-HEIUKZKOSA-N. The full InChI is InChI=1S/C27H50ClN3/c1-21(2)26(30-16-15-29-18-22-8-6-5-7-9-22)19-31-17-14-25(27(3,4)20-31)23-10-12-24(28)13-11-23/h12,21-23,25-26,29-30H,5-11,13-20H2,1-4H3/t23?,25?,26-/m0/s1.

What are the key properties of N'-[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-N-(cyclohexylmethyl)ethane-1,2-diamine?

N'-[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-N-(cyclohexylmethyl)ethane-1,2-diamine has a molecular weight of 452.17 g/mol, XLogP of 6.04, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-N-(cyclohexylmethyl)ethane-1,2-diamine is sourced from PubChem (CID 58457800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).