N'-[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-N-[[4-(methoxymethyl)cyclohexyl]methyl]methanediamine

C28H52ClN3O — CID 58457975

About N'-[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-N-[[4-(methoxymethyl)cyclohexyl]methyl]methanediamine

N'-[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-N-[[4-(methoxymethyl)cyclohexyl]methyl]methanediamine (PubChem CID 58457975) has the molecular formula C28H52ClN3O and a molecular weight of 482.20 g/mol. Its IUPAC name is N'-[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-N-[[4-(methoxymethyl)cyclohexyl]methyl]methanediamine.

Molecular Properties

• Compound Name: N'-[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-N-[[4-(methoxymethyl)cyclohexyl]methyl]methanediamine
• PubChem CID: 58457975
• Molecular Formula: C28H52ClN3O
• Molecular Weight: 482.20 g/mol
• Exact Mass: 481.38
• IUPAC Name: N'-[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-N-[[4-(methoxymethyl)cyclohexyl]methyl]methanediamine
• SMILES: COCC1CCC(CNCN[C@@H](CN2CCC(C3C=CC(Cl)CC3)C(C)(C)C2)C(C)C)CC1
• InChI: InChI=1S/C28H52ClN3O/c1-21(2)27(31-20-30-16-22-6-8-23(9-7-22)18-33-5)17-32-15-14-26(28(3,4)19-32)24-10-12-25(29)13-11-24/h10,12,21-27,30-31H,6-9,11,13-20H2,1-5H3/t22?,23?,24?,25?,26?,27-/m0/s1
• InChIKey: GFFJVAYBBRCWAP-VNAPNBGHSA-N
• XLogP: 5.52
• TPSA: 36.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.20
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-N-[[4-(methoxymethyl)cyclohexyl]methyl]methanediamine?

The IUPAC name of N'-[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-N-[[4-(methoxymethyl)cyclohexyl]methyl]methanediamine (CID 58457975) is N'-[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-N-[[4-(methoxymethyl)cyclohexyl]methyl]methanediamine.

What is the SMILES notation for N'-[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-N-[[4-(methoxymethyl)cyclohexyl]methyl]methanediamine?

The canonical SMILES for N'-[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-N-[[4-(methoxymethyl)cyclohexyl]methyl]methanediamine is COCC1CCC(CNCN[C@@H](CN2CCC(C3C=CC(Cl)CC3)C(C)(C)C2)C(C)C)CC1.

What is the InChIKey of N'-[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-N-[[4-(methoxymethyl)cyclohexyl]methyl]methanediamine?

The InChIKey is GFFJVAYBBRCWAP-VNAPNBGHSA-N. The full InChI is InChI=1S/C28H52ClN3O/c1-21(2)27(31-20-30-16-22-6-8-23(9-7-22)18-33-5)17-32-15-14-26(28(3,4)19-32)24-10-12-25(29)13-11-24/h10,12,21-27,30-31H,6-9,11,13-20H2,1-5H3/t22?,23?,24?,25?,26?,27-/m0/s1.

What are the key properties of N'-[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-N-[[4-(methoxymethyl)cyclohexyl]methyl]methanediamine?

N'-[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-N-[[4-(methoxymethyl)cyclohexyl]methyl]methanediamine has a molecular weight of 482.20 g/mol, XLogP of 5.52, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-N-[[4-(methoxymethyl)cyclohexyl]methyl]methanediamine is sourced from PubChem (CID 58457975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).