(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(cyclopent-3-en-1-ylmethyl)-3-methylbutan-2-amine

C24H39ClN2 — CID 58458026

IUPAC(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(cyclopent-3-en-1-ylmethyl)-3-methylbutan-2-amine
SMILESCC(C)[C@H](CN1CCC(C2=CCC(Cl)C=C2)C(C)(C)C1)NCC1CC=CC1
InChIInChI=1S/C24H39ClN2/c1-18(2)23(26-15-19-7-5-6-8-19)16-27-14-13-22(24(3,4)17-27)20-9-11-21(25)12-10-20/h5-6,9-11,18-19,21-23,26H,7-8,12-17H2,1-4H3/t21?,22?,23-/m0/s1
InChIKeyQEYWFYHEGUNHOW-VNXZQDSDSA-N
MW391.04 g/mol
LogP5.41
Rot. Bonds7

About (2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(cyclopent-3-en-1-ylmethyl)-3-methylbutan-2-amine

(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(cyclopent-3-en-1-ylmethyl)-3-methylbutan-2-amine (PubChem CID 58458026) has the molecular formula C24H39ClN2 and a molecular weight of 391.04 g/mol. Its IUPAC name is (2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(cyclopent-3-en-1-ylmethyl)-3-methylbutan-2-amine.

Molecular Properties

Compound Name(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(cyclopent-3-en-1-ylmethyl)-3-methylbutan-2-amine
PubChem CID58458026
Molecular FormulaC24H39ClN2
Molecular Weight391.04 g/mol
Exact Mass390.28
IUPAC Name(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(cyclopent-3-en-1-ylmethyl)-3-methylbutan-2-amine
SMILESCC(C)[C@H](CN1CCC(C2=CCC(Cl)C=C2)C(C)(C)C1)NCC1CC=CC1
InChIInChI=1S/C24H39ClN2/c1-18(2)23(26-15-19-7-5-6-8-19)16-27-14-13-22(24(3,4)17-27)20-9-11-21(25)12-10-20/h5-6,9-11,18-19,21-23,26H,7-8,12-17H2,1-4H3/t21?,22?,23-/m0/s1
InChIKeyQEYWFYHEGUNHOW-VNXZQDSDSA-N
XLogP5.41
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.04
LogP ≤ 55.41
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-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(cyclopent-3-en-1-ylmethyl)-3-methylbutan-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(cyclopent-3-en-1-ylmethyl)-3-methylbutan-2-amine?
The IUPAC name of (2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(cyclopent-3-en-1-ylmethyl)-3-methylbutan-2-amine (CID 58458026) is (2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(cyclopent-3-en-1-ylmethyl)-3-methylbutan-2-amine.
What is the SMILES notation for (2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(cyclopent-3-en-1-ylmethyl)-3-methylbutan-2-amine?
The canonical SMILES for (2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(cyclopent-3-en-1-ylmethyl)-3-methylbutan-2-amine is CC(C)[C@H](CN1CCC(C2=CCC(Cl)C=C2)C(C)(C)C1)NCC1CC=CC1.
What is the InChIKey of (2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(cyclopent-3-en-1-ylmethyl)-3-methylbutan-2-amine?
The InChIKey is QEYWFYHEGUNHOW-VNXZQDSDSA-N. The full InChI is InChI=1S/C24H39ClN2/c1-18(2)23(26-15-19-7-5-6-8-19)16-27-14-13-22(24(3,4)17-27)20-9-11-21(25)12-10-20/h5-6,9-11,18-19,21-23,26H,7-8,12-17H2,1-4H3/t21?,22?,23-/m0/s1.
What are the key properties of (2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(cyclopent-3-en-1-ylmethyl)-3-methylbutan-2-amine?
(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(cyclopent-3-en-1-ylmethyl)-3-methylbutan-2-amine has a molecular weight of 391.04 g/mol, XLogP of 5.41, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(cyclopent-3-en-1-ylmethyl)-3-methylbutan-2-amine is sourced from PubChem (CID 58458026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).