N-[(2R)-1-[3-(3-aminopropyl)-4-(2-cyclohexylethoxy)phenyl]-3-hydroxypropan-2-yl]-2-[4-[4-(2-methylimidazol-1-yl)butyl]phenyl]acetamide

C36H52N4O3 — CID 10483511

About N-[(2R)-1-[3-(3-aminopropyl)-4-(2-cyclohexylethoxy)phenyl]-3-hydroxypropan-2-yl]-2-[4-[4-(2-methylimidazol-1-yl)butyl]phenyl]acetamide

N-[(2R)-1-[3-(3-aminopropyl)-4-(2-cyclohexylethoxy)phenyl]-3-hydroxypropan-2-yl]-2-[4-[4-(2-methylimidazol-1-yl)butyl]phenyl]acetamide (PubChem CID 10483511) has the molecular formula C36H52N4O3 and a molecular weight of 588.84 g/mol. Its IUPAC name is N-[(2R)-1-[3-(3-aminopropyl)-4-(2-cyclohexylethoxy)phenyl]-3-hydroxypropan-2-yl]-2-[4-[4-(2-methylimidazol-1-yl)butyl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[(2R)-1-[3-(3-aminopropyl)-4-(2-cyclohexylethoxy)phenyl]-3-hydroxypropan-2-yl]-2-[4-[4-(2-methylimidazol-1-yl)butyl]phenyl]acetamide
• PubChem CID: 10483511
• Molecular Formula: C36H52N4O3
• Molecular Weight: 588.84 g/mol
• Exact Mass: 588.40
• IUPAC Name: N-[(2R)-1-[3-(3-aminopropyl)-4-(2-cyclohexylethoxy)phenyl]-3-hydroxypropan-2-yl]-2-[4-[4-(2-methylimidazol-1-yl)butyl]phenyl]acetamide
• SMILES: Cc1nccn1CCCCc1ccc(CC(=O)N[C@@H](CO)Cc2ccc(OCCC3CCCCC3)c(CCCN)c2)cc1
• InChI: InChI=1S/C36H52N4O3/c1-28-38-20-22-40(28)21-6-5-10-30-12-14-31(15-13-30)26-36(42)39-34(27-41)25-32-16-17-35(33(24-32)11-7-19-37)43-23-18-29-8-3-2-4-9-29/h12-17,20,22,24,29,34,41H,2-11,18-19,21,23,25-27,37H2,1H3,(H,39,42)/t34-/m1/s1
• InChIKey: YNCAROCYIGDSNF-UUWRZZSWSA-N
• XLogP: 5.72
• TPSA: 102.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.84
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[3-(3-aminopropyl)-4-(2-cyclohexylethoxy)phenyl]-3-hydroxypropan-2-yl]-2-[4-[4-(2-methylimidazol-1-yl)butyl]phenyl]acetamide?

The IUPAC name of N-[(2R)-1-[3-(3-aminopropyl)-4-(2-cyclohexylethoxy)phenyl]-3-hydroxypropan-2-yl]-2-[4-[4-(2-methylimidazol-1-yl)butyl]phenyl]acetamide (CID 10483511) is N-[(2R)-1-[3-(3-aminopropyl)-4-(2-cyclohexylethoxy)phenyl]-3-hydroxypropan-2-yl]-2-[4-[4-(2-methylimidazol-1-yl)butyl]phenyl]acetamide.

What is the SMILES notation for N-[(2R)-1-[3-(3-aminopropyl)-4-(2-cyclohexylethoxy)phenyl]-3-hydroxypropan-2-yl]-2-[4-[4-(2-methylimidazol-1-yl)butyl]phenyl]acetamide?

The canonical SMILES for N-[(2R)-1-[3-(3-aminopropyl)-4-(2-cyclohexylethoxy)phenyl]-3-hydroxypropan-2-yl]-2-[4-[4-(2-methylimidazol-1-yl)butyl]phenyl]acetamide is Cc1nccn1CCCCc1ccc(CC(=O)N[C@@H](CO)Cc2ccc(OCCC3CCCCC3)c(CCCN)c2)cc1.

What is the InChIKey of N-[(2R)-1-[3-(3-aminopropyl)-4-(2-cyclohexylethoxy)phenyl]-3-hydroxypropan-2-yl]-2-[4-[4-(2-methylimidazol-1-yl)butyl]phenyl]acetamide?

The InChIKey is YNCAROCYIGDSNF-UUWRZZSWSA-N. The full InChI is InChI=1S/C36H52N4O3/c1-28-38-20-22-40(28)21-6-5-10-30-12-14-31(15-13-30)26-36(42)39-34(27-41)25-32-16-17-35(33(24-32)11-7-19-37)43-23-18-29-8-3-2-4-9-29/h12-17,20,22,24,29,34,41H,2-11,18-19,21,23,25-27,37H2,1H3,(H,39,42)/t34-/m1/s1.

What are the key properties of N-[(2R)-1-[3-(3-aminopropyl)-4-(2-cyclohexylethoxy)phenyl]-3-hydroxypropan-2-yl]-2-[4-[4-(2-methylimidazol-1-yl)butyl]phenyl]acetamide?

N-[(2R)-1-[3-(3-aminopropyl)-4-(2-cyclohexylethoxy)phenyl]-3-hydroxypropan-2-yl]-2-[4-[4-(2-methylimidazol-1-yl)butyl]phenyl]acetamide has a molecular weight of 588.84 g/mol, XLogP of 5.72, 18 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-[3-(3-aminopropyl)-4-(2-cyclohexylethoxy)phenyl]-3-hydroxypropan-2-yl]-2-[4-[4-(2-methylimidazol-1-yl)butyl]phenyl]acetamide is sourced from PubChem (CID 10483511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).