N-[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-N'-(1-methoxy-2-methylpropan-2-yl)methanediamine

C24H46ClN3O — CID 58457292

IUPACN-[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-N'-(1-methoxy-2-methylpropan-2-yl)methanediamine
SMILESCOCC(C)(C)NCN[C@@H](CN1CCC(C2=CCC(Cl)CC2)C(C)(C)C1)C(C)C
InChIInChI=1S/C24H46ClN3O/c1-18(2)22(26-17-27-24(5,6)16-29-7)14-28-13-12-21(23(3,4)15-28)19-8-10-20(25)11-9-19/h8,18,20-22,26-27H,9-17H2,1-7H3/t20?,21?,22-/m0/s1
InChIKeyWRJONORBFUIENU-HRTMPFAESA-N
MW428.11 g/mol
LogP4.64
Rot. Bonds10

About N-[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-N'-(1-methoxy-2-methylpropan-2-yl)methanediamine

N-[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-N'-(1-methoxy-2-methylpropan-2-yl)methanediamine (PubChem CID 58457292) has the molecular formula C24H46ClN3O and a molecular weight of 428.11 g/mol. Its IUPAC name is N-[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-N'-(1-methoxy-2-methylpropan-2-yl)methanediamine.

Molecular Properties

Compound NameN-[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-N'-(1-methoxy-2-methylpropan-2-yl)methanediamine
PubChem CID58457292
Molecular FormulaC24H46ClN3O
Molecular Weight428.11 g/mol
Exact Mass427.33
IUPAC NameN-[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-N'-(1-methoxy-2-methylpropan-2-yl)methanediamine
SMILESCOCC(C)(C)NCN[C@@H](CN1CCC(C2=CCC(Cl)CC2)C(C)(C)C1)C(C)C
InChIInChI=1S/C24H46ClN3O/c1-18(2)22(26-17-27-24(5,6)16-29-7)14-28-13-12-21(23(3,4)15-28)19-8-10-20(25)11-9-19/h8,18,20-22,26-27H,9-17H2,1-7H3/t20?,21?,22-/m0/s1
InChIKeyWRJONORBFUIENU-HRTMPFAESA-N
XLogP4.64
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.11
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

1-tert-butyl-3-[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]urea
CID 58457522
(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[(6-morpholin-4-ylpiperidin-3-yl)methyl]butan-2-amine
CID 58457554
1-[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-propan-2-ylurea
CID 58457570
(2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-(2-propan-2-yloxyethyl)butan-2-amine
CID 58457640
N'-[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-N-(2-ethoxyethyl)methanediamine
CID 58457831
1-[[(2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]-2-methylpropan-2-ol
CID 58457859
(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[2-(2-methoxyethoxy)ethyl]-3-methylbutan-2-amine
CID 58457862
(2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(methoxymethyl)-3-methylbutan-2-amine
CID 58457887
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
1-tert-butyl-3-[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]urea;methane;dihydrate
CID 157665954
N-[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-N'-(1-methoxy-2-methylpropan-2-yl)methanediamine;methane;tetrahydrate
CID 158179875
N'-[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-N-(2-ethoxyethyl)methanediamine;methane;tetrahydrate
CID 159477471

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-N'-(1-methoxy-2-methylpropan-2-yl)methanediamine?
The IUPAC name of N-[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-N'-(1-methoxy-2-methylpropan-2-yl)methanediamine (CID 58457292) is N-[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-N'-(1-methoxy-2-methylpropan-2-yl)methanediamine.
What is the SMILES notation for N-[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-N'-(1-methoxy-2-methylpropan-2-yl)methanediamine?
The canonical SMILES for N-[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-N'-(1-methoxy-2-methylpropan-2-yl)methanediamine is COCC(C)(C)NCN[C@@H](CN1CCC(C2=CCC(Cl)CC2)C(C)(C)C1)C(C)C.
What is the InChIKey of N-[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-N'-(1-methoxy-2-methylpropan-2-yl)methanediamine?
The InChIKey is WRJONORBFUIENU-HRTMPFAESA-N. The full InChI is InChI=1S/C24H46ClN3O/c1-18(2)22(26-17-27-24(5,6)16-29-7)14-28-13-12-21(23(3,4)15-28)19-8-10-20(25)11-9-19/h8,18,20-22,26-27H,9-17H2,1-7H3/t20?,21?,22-/m0/s1.
What are the key properties of N-[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-N'-(1-methoxy-2-methylpropan-2-yl)methanediamine?
N-[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-N'-(1-methoxy-2-methylpropan-2-yl)methanediamine has a molecular weight of 428.11 g/mol, XLogP of 4.64, 10 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-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-N'-(1-methoxy-2-methylpropan-2-yl)methanediamine is sourced from PubChem (CID 58457292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).