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

C30H53ClN2 — CID 58457316

IUPAC(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methyl-N-[[3-(4-methylcyclohexyl)cyclohexyl]methyl]butan-2-amine
SMILESCC1CCC(C2CCCC(CN[C@@H](CN3CCC(C4C=CC(Cl)CC4)CC3)C(C)C)C2)CC1
InChIInChI=1S/C30H53ClN2/c1-22(2)30(21-33-17-15-27(16-18-33)25-11-13-29(31)14-12-25)32-20-24-5-4-6-28(19-24)26-9-7-23(3)8-10-26/h11,13,22-30,32H,4-10,12,14-21H2,1-3H3/t23?,24?,25?,26?,28?,29?,30-/m0/s1
InChIKeySWLBDSLDBBLMKH-VEGBJELDSA-N
MW477.22 g/mol
LogP7.52
Rot. Bonds8

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

(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methyl-N-[[3-(4-methylcyclohexyl)cyclohexyl]methyl]butan-2-amine (PubChem CID 58457316) has the molecular formula C30H53ClN2 and a molecular weight of 477.22 g/mol. Its IUPAC name is (2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methyl-N-[[3-(4-methylcyclohexyl)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-(4-methylcyclohexyl)cyclohexyl]methyl]butan-2-amine
PubChem CID58457316
Molecular FormulaC30H53ClN2
Molecular Weight477.22 g/mol
Exact Mass476.39
IUPAC Name(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methyl-N-[[3-(4-methylcyclohexyl)cyclohexyl]methyl]butan-2-amine
SMILESCC1CCC(C2CCCC(CN[C@@H](CN3CCC(C4C=CC(Cl)CC4)CC3)C(C)C)C2)CC1
InChIInChI=1S/C30H53ClN2/c1-22(2)30(21-33-17-15-27(16-18-33)25-11-13-29(31)14-12-25)32-20-24-5-4-6-28(19-24)26-9-7-23(3)8-10-26/h11,13,22-30,32H,4-10,12,14-21H2,1-3H3/t23?,24?,25?,26?,28?,29?,30-/m0/s1
InChIKeySWLBDSLDBBLMKH-VEGBJELDSA-N
XLogP7.52
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.22
LogP ≤ 57.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methyl-N-[[3-(4-methylcyclohexyl)cyclohexyl]methyl]butan-2-amine with MolForge

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Launch Full Analysis

Related Compounds

(2R)-1-[4-(4-chloro-5-fluorocyclohexen-1-yl)piperidin-1-yl]-N-[2-(4-fluorocyclohexa-1,5-dien-1-yl)ethyl]-3-methylbutan-2-amine
CID 58457552
(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-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N,3-dimethylbutan-2-amine
CID 58457259
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
4-[3-[[[(2R)-1-[4-(4-chlorocyclohexen-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexyl]-N,N-dimethylcyclohexan-1-amine
CID 58457313
(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(cyclopentylmethyl)pentan-2-amine
CID 58457339
N'-[(2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]propane-1,3-diamine
CID 58457367
(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(cyclopentylmethyl)-3-methylbutan-2-amine
CID 58457387
3-[[[(2R)-1-[4-(4-chlorocyclohexen-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-N-(cyclopropylmethyl)cyclohexan-1-amine
CID 58457398
(2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[[3-[(cyclohex-3-en-1-ylsulfanylamino)methyl]cyclohexyl]methyl]-3-methylbutan-2-amine
CID 58457408
(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(cyclopentylmethyl)hexan-2-amine
CID 58457412

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-(4-methylcyclohexyl)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-(4-methylcyclohexyl)cyclohexyl]methyl]butan-2-amine (CID 58457316) is (2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methyl-N-[[3-(4-methylcyclohexyl)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-(4-methylcyclohexyl)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-(4-methylcyclohexyl)cyclohexyl]methyl]butan-2-amine is CC1CCC(C2CCCC(CN[C@@H](CN3CCC(C4C=CC(Cl)CC4)CC3)C(C)C)C2)CC1.
What is the InChIKey of (2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methyl-N-[[3-(4-methylcyclohexyl)cyclohexyl]methyl]butan-2-amine?
The InChIKey is SWLBDSLDBBLMKH-VEGBJELDSA-N. The full InChI is InChI=1S/C30H53ClN2/c1-22(2)30(21-33-17-15-27(16-18-33)25-11-13-29(31)14-12-25)32-20-24-5-4-6-28(19-24)26-9-7-23(3)8-10-26/h11,13,22-30,32H,4-10,12,14-21H2,1-3H3/t23?,24?,25?,26?,28?,29?,30-/m0/s1.
What are the key properties of (2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methyl-N-[[3-(4-methylcyclohexyl)cyclohexyl]methyl]butan-2-amine?
(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methyl-N-[[3-(4-methylcyclohexyl)cyclohexyl]methyl]butan-2-amine has a molecular weight of 477.22 g/mol, XLogP of 7.52, 8 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-2-en-1-yl)piperidin-1-yl]-3-methyl-N-[[3-(4-methylcyclohexyl)cyclohexyl]methyl]butan-2-amine is sourced from PubChem (CID 58457316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).