N'-[(2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-N-[[6-(methoxymethyl)cyclohex-3-en-1-yl]methyl]methanediamine;methane;tetrahydrate

C29H60ClN3O5 — CID 159028916

About N'-[(2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-N-[[6-(methoxymethyl)cyclohex-3-en-1-yl]methyl]methanediamine;methane;tetrahydrate

N'-[(2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-N-[[6-(methoxymethyl)cyclohex-3-en-1-yl]methyl]methanediamine;methane;tetrahydrate (PubChem CID 159028916) has the molecular formula C29H60ClN3O5 and a molecular weight of 566.27 g/mol. Its IUPAC name is N'-[(2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-N-[[6-(methoxymethyl)cyclohex-3-en-1-yl]methyl]methanediamine;methane;tetrahydrate.

Molecular Properties

• Compound Name: N'-[(2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-N-[[6-(methoxymethyl)cyclohex-3-en-1-yl]methyl]methanediamine;methane;tetrahydrate
• PubChem CID: 159028916
• Molecular Formula: C29H60ClN3O5
• Molecular Weight: 566.27 g/mol
• Exact Mass: 565.42
• IUPAC Name: N'-[(2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-N-[[6-(methoxymethyl)cyclohex-3-en-1-yl]methyl]methanediamine;methane;tetrahydrate
• SMILES: C.COCC1CC=CCC1CNCN[C@@H](CN1CCC(C2=CC=C(Cl)CC2)C(C)(C)C1)C(C)C.O.O.O.O
• InChI: InChI=1S/C28H48ClN3O.CH4.4H2O/c1-21(2)27(31-20-30-16-23-8-6-7-9-24(23)18-33-5)17-32-15-14-26(28(3,4)19-32)22-10-12-25(29)13-11-22;;;;;/h6-7,10,12,21,23-24,26-27,30-31H,8-9,11,13-20H2,1-5H3;1H4;4*1H2/t23?,24?,26?,27-;;;;;/m0...../s1
• InChIKey: KIBAGFBYAVAQMI-NBDZZHNRSA-N
• XLogP: 2.90
• TPSA: 162.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.27
LogP ≤ 5	2.90
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': '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-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-N-[[6-(methoxymethyl)cyclohex-3-en-1-yl]methyl]methanediamine;methane;tetrahydrate?

The IUPAC name of N'-[(2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-N-[[6-(methoxymethyl)cyclohex-3-en-1-yl]methyl]methanediamine;methane;tetrahydrate (CID 159028916) is N'-[(2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-N-[[6-(methoxymethyl)cyclohex-3-en-1-yl]methyl]methanediamine;methane;tetrahydrate.

What is the SMILES notation for N'-[(2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-N-[[6-(methoxymethyl)cyclohex-3-en-1-yl]methyl]methanediamine;methane;tetrahydrate?

The canonical SMILES for N'-[(2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-N-[[6-(methoxymethyl)cyclohex-3-en-1-yl]methyl]methanediamine;methane;tetrahydrate is C.COCC1CC=CCC1CNCN[C@@H](CN1CCC(C2=CC=C(Cl)CC2)C(C)(C)C1)C(C)C.O.O.O.O.

What is the InChIKey of N'-[(2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-N-[[6-(methoxymethyl)cyclohex-3-en-1-yl]methyl]methanediamine;methane;tetrahydrate?

The InChIKey is KIBAGFBYAVAQMI-NBDZZHNRSA-N. The full InChI is InChI=1S/C28H48ClN3O.CH4.4H2O/c1-21(2)27(31-20-30-16-23-8-6-7-9-24(23)18-33-5)17-32-15-14-26(28(3,4)19-32)22-10-12-25(29)13-11-22;;;;;/h6-7,10,12,21,23-24,26-27,30-31H,8-9,11,13-20H2,1-5H3;1H4;4*1H2/t23?,24?,26?,27-;;;;;/m0...../s1.

What are the key properties of N'-[(2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-N-[[6-(methoxymethyl)cyclohex-3-en-1-yl]methyl]methanediamine;methane;tetrahydrate?

N'-[(2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-N-[[6-(methoxymethyl)cyclohex-3-en-1-yl]methyl]methanediamine;methane;tetrahydrate has a molecular weight of 566.27 g/mol, XLogP of 2.90, 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-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-N-[[6-(methoxymethyl)cyclohex-3-en-1-yl]methyl]methanediamine;methane;tetrahydrate is sourced from PubChem (CID 159028916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).