(2R)-1-[(4R)-4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(4-cyclohexa-1,5-dien-1-ylbutyl)-3-methylbutan-2-amine

C28H45ClN2 — CID 58457896

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

(2R)-1-[(4R)-4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(4-cyclohexa-1,5-dien-1-ylbutyl)-3-methylbutan-2-amine (PubChem CID 58457896) has the molecular formula C28H45ClN2 and a molecular weight of 445.14 g/mol. Its IUPAC name is (2R)-1-[(4R)-4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(4-cyclohexa-1,5-dien-1-ylbutyl)-3-methylbutan-2-amine.

Molecular Properties

• Compound Name: (2R)-1-[(4R)-4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(4-cyclohexa-1,5-dien-1-ylbutyl)-3-methylbutan-2-amine
• PubChem CID: 58457896
• Molecular Formula: C28H45ClN2
• Molecular Weight: 445.14 g/mol
• Exact Mass: 444.33
• IUPAC Name: (2R)-1-[(4R)-4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(4-cyclohexa-1,5-dien-1-ylbutyl)-3-methylbutan-2-amine
• SMILES: CC(C)[C@H](CN1CC[C@H](C2C=CC(Cl)=CC2)C(C)(C)C1)NCCCCC1=CCCC=C1
• InChI: InChI=1S/C28H45ClN2/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/h6,10-11,13,15-16,22,24,26-27,30H,5,7-9,12,14,17-21H2,1-4H3/t24?,26-,27+/m1/s1
• InChIKey: UTEOANVLAWXVAK-HKAKYLBBSA-N
• XLogP: 7.09
• TPSA: 15.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.14
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(4R)-4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(4-cyclohexa-1,5-dien-1-ylbutyl)-3-methylbutan-2-amine?

The IUPAC name of (2R)-1-[(4R)-4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(4-cyclohexa-1,5-dien-1-ylbutyl)-3-methylbutan-2-amine (CID 58457896) is (2R)-1-[(4R)-4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(4-cyclohexa-1,5-dien-1-ylbutyl)-3-methylbutan-2-amine.

What is the SMILES notation for (2R)-1-[(4R)-4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(4-cyclohexa-1,5-dien-1-ylbutyl)-3-methylbutan-2-amine?

The canonical SMILES for (2R)-1-[(4R)-4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(4-cyclohexa-1,5-dien-1-ylbutyl)-3-methylbutan-2-amine is CC(C)[C@H](CN1CC[C@H](C2C=CC(Cl)=CC2)C(C)(C)C1)NCCCCC1=CCCC=C1.

What is the InChIKey of (2R)-1-[(4R)-4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(4-cyclohexa-1,5-dien-1-ylbutyl)-3-methylbutan-2-amine?

The InChIKey is UTEOANVLAWXVAK-HKAKYLBBSA-N. The full InChI is InChI=1S/C28H45ClN2/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/h6,10-11,13,15-16,22,24,26-27,30H,5,7-9,12,14,17-21H2,1-4H3/t24?,26-,27+/m1/s1.

What are the key properties of (2R)-1-[(4R)-4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(4-cyclohexa-1,5-dien-1-ylbutyl)-3-methylbutan-2-amine?

(2R)-1-[(4R)-4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(4-cyclohexa-1,5-dien-1-ylbutyl)-3-methylbutan-2-amine has a molecular weight of 445.14 g/mol, XLogP of 7.09, 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-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(4-cyclohexa-1,5-dien-1-ylbutyl)-3-methylbutan-2-amine is sourced from PubChem (CID 58457896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).