(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(3-cyclohex-3-en-1-ylpropyl)-3-methylbutan-2-amine

C27H47ClN2 — CID 58457813

IUPAC(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(3-cyclohex-3-en-1-ylpropyl)-3-methylbutan-2-amine
SMILESCC(C)[C@H](CN1CCC(C2CC=C(Cl)CC2)C(C)(C)C1)NCCCC1CC=CCC1
InChIInChI=1S/C27H47ClN2/c1-21(2)26(29-17-8-11-22-9-6-5-7-10-22)19-30-18-16-25(27(3,4)20-30)23-12-14-24(28)15-13-23/h5-6,14,21-23,25-26,29H,7-13,15-20H2,1-4H3/t22?,23?,25?,26-/m0/s1
InChIKeyVYHABHKTMNLECM-NHGWRGSNSA-N
MW435.14 g/mol
LogP7.01
Rot. Bonds9

About (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(3-cyclohex-3-en-1-ylpropyl)-3-methylbutan-2-amine

(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(3-cyclohex-3-en-1-ylpropyl)-3-methylbutan-2-amine (PubChem CID 58457813) has the molecular formula C27H47ClN2 and a molecular weight of 435.14 g/mol. Its IUPAC name is (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(3-cyclohex-3-en-1-ylpropyl)-3-methylbutan-2-amine.

Molecular Properties

Compound Name(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(3-cyclohex-3-en-1-ylpropyl)-3-methylbutan-2-amine
PubChem CID58457813
Molecular FormulaC27H47ClN2
Molecular Weight435.14 g/mol
Exact Mass434.34
IUPAC Name(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(3-cyclohex-3-en-1-ylpropyl)-3-methylbutan-2-amine
SMILESCC(C)[C@H](CN1CCC(C2CC=C(Cl)CC2)C(C)(C)C1)NCCCC1CC=CCC1
InChIInChI=1S/C27H47ClN2/c1-21(2)26(29-17-8-11-22-9-6-5-7-10-22)19-30-18-16-25(27(3,4)20-30)23-12-14-24(28)15-13-23/h5-6,14,21-23,25-26,29H,7-13,15-20H2,1-4H3/t22?,23?,25?,26-/m0/s1
InChIKeyVYHABHKTMNLECM-NHGWRGSNSA-N
XLogP7.01
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.14
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-[(4R)-4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[5-(3-fluorocyclohexyl)cyclohexa-1,3-dien-1-yl]methyl]-3-methylbutan-2-amine
CID 58457404
(2R)-1-[(4R)-4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[5-(2-fluorocyclohexyl)cyclohex-3-en-1-yl]methyl]-3-methylbutan-2-amine
CID 58457881
(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)piperidin-1-yl]-N-[(5-cyclohex-2-en-1-yl-4-fluorocyclohexa-1,3-dien-1-yl)methyl]-3-methylbutan-2-amine
CID 58457890
(2R)-1-[(4R)-4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[2-[3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethyl]butan-2-amine
CID 58457908
(2R)-1-[(4R)-4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[5-(2-methylcyclohexyl)cyclohexa-1,3-dien-1-yl]methyl]butan-2-amine
CID 58457248
(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N,3-dimethylbutan-2-amine
CID 58457259
(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methyl-N-[2-(4-propan-2-ylcyclohexa-1,5-dien-1-yl)ethyl]butan-2-amine
CID 58457266
N-[(2R)-1-[(4R)-4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-4-methylcyclohexen-1-amine
CID 58457303
N'-[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]ethane-1,2-diamine
CID 58457308
(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(2-cyclopentylethyl)-3-methylbutan-2-amine
CID 58457310
(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methyl-N-[[3-(4-methylcyclohexyl)cyclohexyl]methyl]butan-2-amine
CID 58457316
(1S)-N'-[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-1-(cyclohexen-1-yl)ethane-1,2-diamine
CID 58457324

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(3-cyclohex-3-en-1-ylpropyl)-3-methylbutan-2-amine?
The IUPAC name of (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(3-cyclohex-3-en-1-ylpropyl)-3-methylbutan-2-amine (CID 58457813) is (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(3-cyclohex-3-en-1-ylpropyl)-3-methylbutan-2-amine.
What is the SMILES notation for (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(3-cyclohex-3-en-1-ylpropyl)-3-methylbutan-2-amine?
The canonical SMILES for (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(3-cyclohex-3-en-1-ylpropyl)-3-methylbutan-2-amine is CC(C)[C@H](CN1CCC(C2CC=C(Cl)CC2)C(C)(C)C1)NCCCC1CC=CCC1.
What is the InChIKey of (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(3-cyclohex-3-en-1-ylpropyl)-3-methylbutan-2-amine?
The InChIKey is VYHABHKTMNLECM-NHGWRGSNSA-N. The full InChI is InChI=1S/C27H47ClN2/c1-21(2)26(29-17-8-11-22-9-6-5-7-10-22)19-30-18-16-25(27(3,4)20-30)23-12-14-24(28)15-13-23/h5-6,14,21-23,25-26,29H,7-13,15-20H2,1-4H3/t22?,23?,25?,26-/m0/s1.
What are the key properties of (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(3-cyclohex-3-en-1-ylpropyl)-3-methylbutan-2-amine?
(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(3-cyclohex-3-en-1-ylpropyl)-3-methylbutan-2-amine has a molecular weight of 435.14 g/mol, XLogP of 7.01, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(3-cyclohex-3-en-1-ylpropyl)-3-methylbutan-2-amine is sourced from PubChem (CID 58457813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).