N-[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-2-(cyclohexa-1,3-dien-1-ylamino)acetamide

C26H44ClN3O — CID 58457791

About N-[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-2-(cyclohexa-1,3-dien-1-ylamino)acetamide

N-[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-2-(cyclohexa-1,3-dien-1-ylamino)acetamide (PubChem CID 58457791) has the molecular formula C26H44ClN3O and a molecular weight of 450.11 g/mol. Its IUPAC name is N-[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-2-(cyclohexa-1,3-dien-1-ylamino)acetamide.

Molecular Properties

• Compound Name: N-[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-2-(cyclohexa-1,3-dien-1-ylamino)acetamide
• PubChem CID: 58457791
• Molecular Formula: C26H44ClN3O
• Molecular Weight: 450.11 g/mol
• Exact Mass: 449.32
• IUPAC Name: N-[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-2-(cyclohexa-1,3-dien-1-ylamino)acetamide
• SMILES: CC(C)[C@H](CN1CCC(C2CCC(Cl)CC2)C(C)(C)C1)NC(=O)CNC1=CC=CCC1
• InChI: InChI=1S/C26H44ClN3O/c1-19(2)24(29-25(31)16-28-22-8-6-5-7-9-22)17-30-15-14-23(26(3,4)18-30)20-10-12-21(27)13-11-20/h5-6,8,19-21,23-24,28H,7,9-18H2,1-4H3,(H,29,31)/t20?,21?,23?,24-/m0/s1
• InChIKey: IFELYZLTIKGHLX-QZPRJYCFSA-N
• XLogP: 5.10
• TPSA: 44.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.11
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-2-(cyclohexa-1,3-dien-1-ylamino)acetamide?

The IUPAC name of N-[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-2-(cyclohexa-1,3-dien-1-ylamino)acetamide (CID 58457791) is N-[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-2-(cyclohexa-1,3-dien-1-ylamino)acetamide.

What is the SMILES notation for N-[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-2-(cyclohexa-1,3-dien-1-ylamino)acetamide?

The canonical SMILES for N-[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-2-(cyclohexa-1,3-dien-1-ylamino)acetamide is CC(C)[C@H](CN1CCC(C2CCC(Cl)CC2)C(C)(C)C1)NC(=O)CNC1=CC=CCC1.

What is the InChIKey of N-[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-2-(cyclohexa-1,3-dien-1-ylamino)acetamide?

The InChIKey is IFELYZLTIKGHLX-QZPRJYCFSA-N. The full InChI is InChI=1S/C26H44ClN3O/c1-19(2)24(29-25(31)16-28-22-8-6-5-7-9-22)17-30-15-14-23(26(3,4)18-30)20-10-12-21(27)13-11-20/h5-6,8,19-21,23-24,28H,7,9-18H2,1-4H3,(H,29,31)/t20?,21?,23?,24-/m0/s1.

What are the key properties of N-[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-2-(cyclohexa-1,3-dien-1-ylamino)acetamide?

N-[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-2-(cyclohexa-1,3-dien-1-ylamino)acetamide has a molecular weight of 450.11 g/mol, XLogP of 5.10, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-2-(cyclohexa-1,3-dien-1-ylamino)acetamide is sourced from PubChem (CID 58457791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).