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

C23H41ClN2O — CID 58457640

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

(2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-(2-propan-2-yloxyethyl)butan-2-amine (PubChem CID 58457640) has the molecular formula C23H41ClN2O and a molecular weight of 397.05 g/mol. Its IUPAC name is (2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-(2-propan-2-yloxyethyl)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-(2-propan-2-yloxyethyl)butan-2-amine
• PubChem CID: 58457640
• Molecular Formula: C23H41ClN2O
• Molecular Weight: 397.05 g/mol
• Exact Mass: 396.29
• IUPAC Name: (2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-(2-propan-2-yloxyethyl)butan-2-amine
• SMILES: CC(C)OCCN[C@@H](CN1CCC(C2=CC=C(Cl)CC2)C(C)(C)C1)C(C)C
• InChI: InChI=1S/C23H41ClN2O/c1-17(2)22(25-12-14-27-18(3)4)15-26-13-11-21(23(5,6)16-26)19-7-9-20(24)10-8-19/h7,9,17-18,21-22,25H,8,10-16H2,1-6H3/t21?,22-/m0/s1
• InChIKey: PXZJBNNALYIPKC-KEKNWZKVSA-N
• XLogP: 5.22
• TPSA: 24.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	397.05
LogP ≤ 5	5.22
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-(2-propan-2-yloxyethyl)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-(2-propan-2-yloxyethyl)butan-2-amine (CID 58457640) is (2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-(2-propan-2-yloxyethyl)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-(2-propan-2-yloxyethyl)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-(2-propan-2-yloxyethyl)butan-2-amine is CC(C)OCCN[C@@H](CN1CCC(C2=CC=C(Cl)CC2)C(C)(C)C1)C(C)C.

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

The InChIKey is PXZJBNNALYIPKC-KEKNWZKVSA-N. The full InChI is InChI=1S/C23H41ClN2O/c1-17(2)22(25-12-14-27-18(3)4)15-26-13-11-21(23(5,6)16-26)19-7-9-20(24)10-8-19/h7,9,17-18,21-22,25H,8,10-16H2,1-6H3/t21?,22-/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-(2-propan-2-yloxyethyl)butan-2-amine?

(2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-(2-propan-2-yloxyethyl)butan-2-amine has a molecular weight of 397.05 g/mol, XLogP of 5.22, 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-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-(2-propan-2-yloxyethyl)butan-2-amine is sourced from PubChem (CID 58457640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).