(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[3-[(dimethylamino)methyl]cyclohexa-2,4-dien-1-yl]methyl]-3-methylbutan-2-amine

C28H48ClN3 — CID 58457857

IUPAC(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[3-[(dimethylamino)methyl]cyclohexa-2,4-dien-1-yl]methyl]-3-methylbutan-2-amine
SMILESCC(C)[C@H](CN1CCC(C2C=CC(Cl)CC2)C(C)(C)C1)NCC1C=C(CN(C)C)C=CC1
InChIInChI=1S/C28H48ClN3/c1-21(2)27(30-17-22-8-7-9-23(16-22)18-31(5)6)19-32-15-14-26(28(3,4)20-32)24-10-12-25(29)13-11-24/h7,9-10,12,16,21-22,24-27,30H,8,11,13-15,17-20H2,1-6H3/t22?,24?,25?,26?,27-/m0/s1
InChIKeyOLWBTWBUTOMRFI-GZORUIMQSA-N
MW462.17 g/mol
LogP5.59
Rot. Bonds9

About (2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[3-[(dimethylamino)methyl]cyclohexa-2,4-dien-1-yl]methyl]-3-methylbutan-2-amine

(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[3-[(dimethylamino)methyl]cyclohexa-2,4-dien-1-yl]methyl]-3-methylbutan-2-amine (PubChem CID 58457857) has the molecular formula C28H48ClN3 and a molecular weight of 462.17 g/mol. Its IUPAC name is (2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[3-[(dimethylamino)methyl]cyclohexa-2,4-dien-1-yl]methyl]-3-methylbutan-2-amine.

Molecular Properties

Compound Name(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[3-[(dimethylamino)methyl]cyclohexa-2,4-dien-1-yl]methyl]-3-methylbutan-2-amine
PubChem CID58457857
Molecular FormulaC28H48ClN3
Molecular Weight462.17 g/mol
Exact Mass461.35
IUPAC Name(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[3-[(dimethylamino)methyl]cyclohexa-2,4-dien-1-yl]methyl]-3-methylbutan-2-amine
SMILESCC(C)[C@H](CN1CCC(C2C=CC(Cl)CC2)C(C)(C)C1)NCC1C=C(CN(C)C)C=CC1
InChIInChI=1S/C28H48ClN3/c1-21(2)27(30-17-22-8-7-9-23(16-22)18-31(5)6)19-32-15-14-26(28(3,4)20-32)24-10-12-25(29)13-11-24/h7,9-10,12,16,21-22,24-27,30H,8,11,13-15,17-20H2,1-6H3/t22?,24?,25?,26?,27-/m0/s1
InChIKeyOLWBTWBUTOMRFI-GZORUIMQSA-N
XLogP5.59
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.17
LogP ≤ 55.59
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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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[3-[(dimethylamino)methyl]cyclohexa-2,4-dien-1-yl]methyl]-3-methylbutan-2-amine?
The IUPAC name of (2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[3-[(dimethylamino)methyl]cyclohexa-2,4-dien-1-yl]methyl]-3-methylbutan-2-amine (CID 58457857) is (2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[3-[(dimethylamino)methyl]cyclohexa-2,4-dien-1-yl]methyl]-3-methylbutan-2-amine.
What is the SMILES notation for (2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[3-[(dimethylamino)methyl]cyclohexa-2,4-dien-1-yl]methyl]-3-methylbutan-2-amine?
The canonical SMILES for (2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[3-[(dimethylamino)methyl]cyclohexa-2,4-dien-1-yl]methyl]-3-methylbutan-2-amine is CC(C)[C@H](CN1CCC(C2C=CC(Cl)CC2)C(C)(C)C1)NCC1C=C(CN(C)C)C=CC1.
What is the InChIKey of (2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[3-[(dimethylamino)methyl]cyclohexa-2,4-dien-1-yl]methyl]-3-methylbutan-2-amine?
The InChIKey is OLWBTWBUTOMRFI-GZORUIMQSA-N. The full InChI is InChI=1S/C28H48ClN3/c1-21(2)27(30-17-22-8-7-9-23(16-22)18-31(5)6)19-32-15-14-26(28(3,4)20-32)24-10-12-25(29)13-11-24/h7,9-10,12,16,21-22,24-27,30H,8,11,13-15,17-20H2,1-6H3/t22?,24?,25?,26?,27-/m0/s1.
What are the key properties of (2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[3-[(dimethylamino)methyl]cyclohexa-2,4-dien-1-yl]methyl]-3-methylbutan-2-amine?
(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[3-[(dimethylamino)methyl]cyclohexa-2,4-dien-1-yl]methyl]-3-methylbutan-2-amine has a molecular weight of 462.17 g/mol, XLogP of 5.59, 9 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)-3,3-dimethylpiperidin-1-yl]-N-[[3-[(dimethylamino)methyl]cyclohexa-2,4-dien-1-yl]methyl]-3-methylbutan-2-amine is sourced from PubChem (CID 58457857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).