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

C28H49ClN2 — CID 58457489

IUPAC(2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(4-cyclohex-3-en-1-ylbutyl)-3-methylbutan-2-amine
SMILESCC(C)[C@H](CN1CC[C@H](C2=CCC(Cl)CC2)C(C)(C)C1)NCCCCC1CC=CCC1
InChIInChI=1S/C28H49ClN2/c1-22(2)27(30-18-9-8-12-23-10-6-5-7-11-23)20-31-19-17-26(28(3,4)21-31)24-13-15-25(29)16-14-24/h5-6,13,22-23,25-27,30H,7-12,14-21H2,1-4H3/t23?,25?,26-,27+/m1/s1
InChIKeyIXGFMFXBIWFCMC-GVGLZRGFSA-N
MW449.17 g/mol
LogP7.19
Rot. Bonds10

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

(2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(4-cyclohex-3-en-1-ylbutyl)-3-methylbutan-2-amine (PubChem CID 58457489) has the molecular formula C28H49ClN2 and a molecular weight of 449.17 g/mol. Its IUPAC name is (2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(4-cyclohex-3-en-1-ylbutyl)-3-methylbutan-2-amine.

Molecular Properties

Compound Name(2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(4-cyclohex-3-en-1-ylbutyl)-3-methylbutan-2-amine
PubChem CID58457489
Molecular FormulaC28H49ClN2
Molecular Weight449.17 g/mol
Exact Mass448.36
IUPAC Name(2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(4-cyclohex-3-en-1-ylbutyl)-3-methylbutan-2-amine
SMILESCC(C)[C@H](CN1CC[C@H](C2=CCC(Cl)CC2)C(C)(C)C1)NCCCCC1CC=CCC1
InChIInChI=1S/C28H49ClN2/c1-22(2)27(30-18-9-8-12-23-10-6-5-7-11-23)20-31-19-17-26(28(3,4)21-31)24-13-15-25(29)16-14-24/h5-6,13,22-23,25-27,30H,7-12,14-21H2,1-4H3/t23?,25?,26-,27+/m1/s1
InChIKeyIXGFMFXBIWFCMC-GVGLZRGFSA-N
XLogP7.19
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.17
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(4-cyclohex-3-en-1-ylbutyl)-3-methylbutan-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(4-cyclohex-3-en-1-ylbutyl)-3-methylbutan-2-amine?
The IUPAC name of (2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(4-cyclohex-3-en-1-ylbutyl)-3-methylbutan-2-amine (CID 58457489) is (2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(4-cyclohex-3-en-1-ylbutyl)-3-methylbutan-2-amine.
What is the SMILES notation for (2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(4-cyclohex-3-en-1-ylbutyl)-3-methylbutan-2-amine?
The canonical SMILES for (2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(4-cyclohex-3-en-1-ylbutyl)-3-methylbutan-2-amine is CC(C)[C@H](CN1CC[C@H](C2=CCC(Cl)CC2)C(C)(C)C1)NCCCCC1CC=CCC1.
What is the InChIKey of (2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(4-cyclohex-3-en-1-ylbutyl)-3-methylbutan-2-amine?
The InChIKey is IXGFMFXBIWFCMC-GVGLZRGFSA-N. The full InChI is InChI=1S/C28H49ClN2/c1-22(2)27(30-18-9-8-12-23-10-6-5-7-11-23)20-31-19-17-26(28(3,4)21-31)24-13-15-25(29)16-14-24/h5-6,13,22-23,25-27,30H,7-12,14-21H2,1-4H3/t23?,25?,26-,27+/m1/s1.
What are the key properties of (2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(4-cyclohex-3-en-1-ylbutyl)-3-methylbutan-2-amine?
(2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(4-cyclohex-3-en-1-ylbutyl)-3-methylbutan-2-amine has a molecular weight of 449.17 g/mol, XLogP of 7.19, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(4-cyclohex-3-en-1-ylbutyl)-3-methylbutan-2-amine is sourced from PubChem (CID 58457489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).