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;methane;tetrahydrate

C29H64ClN3O5 — CID 158451634

IUPACN'-[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-N-[[4-(methoxymethyl)cyclohexyl]methyl]methanediamine;methane;tetrahydrate
SMILESC.COCC1CCC(CNCN[C@@H](CN2CCC(C3C=CC(Cl)CC3)C(C)(C)C2)C(C)C)CC1.O.O.O.O
InChIInChI=1S/C28H52ClN3O.CH4.4H2O/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;1H4;4*1H2/t22?,23?,24?,25?,26?,27-;;;;;/m0...../s1
InChIKeyUTMDTLQZPLFYAA-XJDXQTQUSA-N
MW570.30 g/mol
LogP2.86
Rot. Bonds11

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;methane;tetrahydrate

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;methane;tetrahydrate (PubChem CID 158451634) has the molecular formula C29H64ClN3O5 and a molecular weight of 570.30 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;methane;tetrahydrate.

Molecular Properties

Compound NameN'-[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-N-[[4-(methoxymethyl)cyclohexyl]methyl]methanediamine;methane;tetrahydrate
PubChem CID158451634
Molecular FormulaC29H64ClN3O5
Molecular Weight570.30 g/mol
Exact Mass569.45
IUPAC NameN'-[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-N-[[4-(methoxymethyl)cyclohexyl]methyl]methanediamine;methane;tetrahydrate
SMILESC.COCC1CCC(CNCN[C@@H](CN2CCC(C3C=CC(Cl)CC3)C(C)(C)C2)C(C)C)CC1.O.O.O.O
InChIInChI=1S/C28H52ClN3O.CH4.4H2O/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;1H4;4*1H2/t22?,23?,24?,25?,26?,27-;;;;;/m0...../s1
InChIKeyUTMDTLQZPLFYAA-XJDXQTQUSA-N
XLogP2.86
TPSA162.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.30
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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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;methane;tetrahydrate?
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;methane;tetrahydrate (CID 158451634) 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;methane;tetrahydrate.
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;methane;tetrahydrate?
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;methane;tetrahydrate is C.COCC1CCC(CNCN[C@@H](CN2CCC(C3C=CC(Cl)CC3)C(C)(C)C2)C(C)C)CC1.O.O.O.O.
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;methane;tetrahydrate?
The InChIKey is UTMDTLQZPLFYAA-XJDXQTQUSA-N. The full InChI is InChI=1S/C28H52ClN3O.CH4.4H2O/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;1H4;4*1H2/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;methane;tetrahydrate?
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;methane;tetrahydrate has a molecular weight of 570.30 g/mol, XLogP of 2.86, 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;methane;tetrahydrate is sourced from PubChem (CID 158451634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).