(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methyl-N-[[3-(oxolan-3-yl)cyclohexyl]methyl]butan-2-amine

C27H47ClN2O — CID 58457579

IUPAC(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methyl-N-[[3-(oxolan-3-yl)cyclohexyl]methyl]butan-2-amine
SMILESCC(C)[C@H](CN1CCC(C2C=CC(Cl)CC2)CC1)NCC1CCCC(C2CCOC2)C1
InChIInChI=1S/C27H47ClN2O/c1-20(2)27(29-17-21-4-3-5-24(16-21)25-12-15-31-19-25)18-30-13-10-23(11-14-30)22-6-8-26(28)9-7-22/h6,8,20-27,29H,3-5,7,9-19H2,1-2H3/t21?,22?,24?,25?,26?,27-/m0/s1
InChIKeyVYRJMABJZYXGEG-KQMCEJHESA-N
MW451.14 g/mol
LogP5.73
Rot. Bonds8

About (2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methyl-N-[[3-(oxolan-3-yl)cyclohexyl]methyl]butan-2-amine

(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methyl-N-[[3-(oxolan-3-yl)cyclohexyl]methyl]butan-2-amine (PubChem CID 58457579) has the molecular formula C27H47ClN2O and a molecular weight of 451.14 g/mol. Its IUPAC name is (2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methyl-N-[[3-(oxolan-3-yl)cyclohexyl]methyl]butan-2-amine.

Molecular Properties

Compound Name(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methyl-N-[[3-(oxolan-3-yl)cyclohexyl]methyl]butan-2-amine
PubChem CID58457579
Molecular FormulaC27H47ClN2O
Molecular Weight451.14 g/mol
Exact Mass450.34
IUPAC Name(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methyl-N-[[3-(oxolan-3-yl)cyclohexyl]methyl]butan-2-amine
SMILESCC(C)[C@H](CN1CCC(C2C=CC(Cl)CC2)CC1)NCC1CCCC(C2CCOC2)C1
InChIInChI=1S/C27H47ClN2O/c1-20(2)27(29-17-21-4-3-5-24(16-21)25-12-15-31-19-25)18-30-13-10-23(11-14-30)22-6-8-26(28)9-7-22/h6,8,20-27,29H,3-5,7,9-19H2,1-2H3/t21?,22?,24?,25?,26?,27-/m0/s1
InChIKeyVYRJMABJZYXGEG-KQMCEJHESA-N
XLogP5.73
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.14
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[3-fluoro-5-(methoxymethyl)cyclohexyl]methyl]-3-methylbutan-2-amine
CID 58457707
(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-N-[[5-cyclohex-2-en-1-yl-3-(methoxymethyl)cyclohex-2-en-1-yl]methyl]-3-methylbutan-2-amine
CID 58457618
(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-N-[[3-(methoxymethyl)cyclohex-2-en-1-yl]methyl]-3-methylbutan-2-amine
CID 58457751
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
[2-chloro-5-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexyl]methanol
CID 58458087
[3-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexyl]methanol
CID 58458089
(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-N-[[3-(methoxymethyl)cyclohex-2-en-1-yl]methyl]-3-methylbutan-2-amine;trihydrate
CID 157645665
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
(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methyl-N-[[3-(oxolan-3-yl)cyclohexyl]methyl]butan-2-amine;dihydrate
CID 161436253

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methyl-N-[[3-(oxolan-3-yl)cyclohexyl]methyl]butan-2-amine?
The IUPAC name of (2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methyl-N-[[3-(oxolan-3-yl)cyclohexyl]methyl]butan-2-amine (CID 58457579) is (2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methyl-N-[[3-(oxolan-3-yl)cyclohexyl]methyl]butan-2-amine.
What is the SMILES notation for (2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methyl-N-[[3-(oxolan-3-yl)cyclohexyl]methyl]butan-2-amine?
The canonical SMILES for (2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methyl-N-[[3-(oxolan-3-yl)cyclohexyl]methyl]butan-2-amine is CC(C)[C@H](CN1CCC(C2C=CC(Cl)CC2)CC1)NCC1CCCC(C2CCOC2)C1.
What is the InChIKey of (2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methyl-N-[[3-(oxolan-3-yl)cyclohexyl]methyl]butan-2-amine?
The InChIKey is VYRJMABJZYXGEG-KQMCEJHESA-N. The full InChI is InChI=1S/C27H47ClN2O/c1-20(2)27(29-17-21-4-3-5-24(16-21)25-12-15-31-19-25)18-30-13-10-23(11-14-30)22-6-8-26(28)9-7-22/h6,8,20-27,29H,3-5,7,9-19H2,1-2H3/t21?,22?,24?,25?,26?,27-/m0/s1.
What are the key properties of (2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methyl-N-[[3-(oxolan-3-yl)cyclohexyl]methyl]butan-2-amine?
(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methyl-N-[[3-(oxolan-3-yl)cyclohexyl]methyl]butan-2-amine has a molecular weight of 451.14 g/mol, XLogP of 5.73, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methyl-N-[[3-(oxolan-3-yl)cyclohexyl]methyl]butan-2-amine is sourced from PubChem (CID 58457579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).