(2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-(4-pyrrolidin-1-ylbutyl)butan-2-amine

C26H46ClN3 — CID 58458016

About (2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-(4-pyrrolidin-1-ylbutyl)butan-2-amine

(2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-(4-pyrrolidin-1-ylbutyl)butan-2-amine (PubChem CID 58458016) has the molecular formula C26H46ClN3 and a molecular weight of 436.13 g/mol. Its IUPAC name is (2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-(4-pyrrolidin-1-ylbutyl)butan-2-amine.

Molecular Properties

• Compound Name: (2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-(4-pyrrolidin-1-ylbutyl)butan-2-amine
• PubChem CID: 58458016
• Molecular Formula: C26H46ClN3
• Molecular Weight: 436.13 g/mol
• Exact Mass: 435.34
• IUPAC Name: (2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-(4-pyrrolidin-1-ylbutyl)butan-2-amine
• SMILES: CC(C)[C@H](CN1CCC(C2=CC=C(Cl)CC2)C(C)(C)C1)NCCCCN1CCCC1
• InChI: InChI=1S/C26H46ClN3/c1-21(2)25(28-14-5-6-15-29-16-7-8-17-29)19-30-18-13-24(26(3,4)20-30)22-9-11-23(27)12-10-22/h9,11,21,24-25,28H,5-8,10,12-20H2,1-4H3/t24?,25-/m0/s1
• InChIKey: XLLVOPPKOHYSRX-BBMPLOMVSA-N
• XLogP: 5.67
• TPSA: 18.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.13
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-(4-pyrrolidin-1-ylbutyl)butan-2-amine (CID 58458016) is (2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-(4-pyrrolidin-1-ylbutyl)butan-2-amine.

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

The canonical SMILES for (2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-(4-pyrrolidin-1-ylbutyl)butan-2-amine is CC(C)[C@H](CN1CCC(C2=CC=C(Cl)CC2)C(C)(C)C1)NCCCCN1CCCC1.

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

The InChIKey is XLLVOPPKOHYSRX-BBMPLOMVSA-N. The full InChI is InChI=1S/C26H46ClN3/c1-21(2)25(28-14-5-6-15-29-16-7-8-17-29)19-30-18-13-24(26(3,4)20-30)22-9-11-23(27)12-10-22/h9,11,21,24-25,28H,5-8,10,12-20H2,1-4H3/t24?,25-/m0/s1.

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

(2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-(4-pyrrolidin-1-ylbutyl)butan-2-amine has a molecular weight of 436.13 g/mol, XLogP of 5.67, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-(4-pyrrolidin-1-ylbutyl)butan-2-amine is sourced from PubChem (CID 58458016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).