N-[1-[3-butoxy-3-(2-methylphenyl)azetidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1-methylimidazol-4-yl)propanamide

C31H40N4O4 — CID 75169622

About N-[1-[3-butoxy-3-(2-methylphenyl)azetidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1-methylimidazol-4-yl)propanamide

N-[1-[3-butoxy-3-(2-methylphenyl)azetidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1-methylimidazol-4-yl)propanamide (PubChem CID 75169622) has the molecular formula C31H40N4O4 and a molecular weight of 532.69 g/mol. Its IUPAC name is N-[1-[3-butoxy-3-(2-methylphenyl)azetidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1-methylimidazol-4-yl)propanamide.

Molecular Properties

• Compound Name: N-[1-[3-butoxy-3-(2-methylphenyl)azetidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1-methylimidazol-4-yl)propanamide
• PubChem CID: 75169622
• Molecular Formula: C31H40N4O4
• Molecular Weight: 532.69 g/mol
• Exact Mass: 532.30
• IUPAC Name: N-[1-[3-butoxy-3-(2-methylphenyl)azetidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1-methylimidazol-4-yl)propanamide
• SMILES: CCCCOC1(c2ccccc2C)CN(C(=O)C(Cc2ccc(OC)cc2)NC(=O)CCc2cn(C)cn2)C1
• InChI: InChI=1S/C31H40N4O4/c1-5-6-17-39-31(27-10-8-7-9-23(27)2)20-35(21-31)30(37)28(18-24-11-14-26(38-4)15-12-24)33-29(36)16-13-25-19-34(3)22-32-25/h7-12,14-15,19,22,28H,5-6,13,16-18,20-21H2,1-4H3,(H,33,36)
• InChIKey: UQIHIXRYOBJTKQ-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 85.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.69
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	1
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-[1-[3-butoxy-3-(2-methylphenyl)azetidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1-methylimidazol-4-yl)propanamide?

The IUPAC name of N-[1-[3-butoxy-3-(2-methylphenyl)azetidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1-methylimidazol-4-yl)propanamide (CID 75169622) is N-[1-[3-butoxy-3-(2-methylphenyl)azetidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1-methylimidazol-4-yl)propanamide.

What is the SMILES notation for N-[1-[3-butoxy-3-(2-methylphenyl)azetidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1-methylimidazol-4-yl)propanamide?

The canonical SMILES for N-[1-[3-butoxy-3-(2-methylphenyl)azetidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1-methylimidazol-4-yl)propanamide is CCCCOC1(c2ccccc2C)CN(C(=O)C(Cc2ccc(OC)cc2)NC(=O)CCc2cn(C)cn2)C1.

What is the InChIKey of N-[1-[3-butoxy-3-(2-methylphenyl)azetidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1-methylimidazol-4-yl)propanamide?

The InChIKey is UQIHIXRYOBJTKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N4O4/c1-5-6-17-39-31(27-10-8-7-9-23(27)2)20-35(21-31)30(37)28(18-24-11-14-26(38-4)15-12-24)33-29(36)16-13-25-19-34(3)22-32-25/h7-12,14-15,19,22,28H,5-6,13,16-18,20-21H2,1-4H3,(H,33,36).

What are the key properties of N-[1-[3-butoxy-3-(2-methylphenyl)azetidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1-methylimidazol-4-yl)propanamide?

N-[1-[3-butoxy-3-(2-methylphenyl)azetidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1-methylimidazol-4-yl)propanamide has a molecular weight of 532.69 g/mol, XLogP of 3.95, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-butoxy-3-(2-methylphenyl)azetidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1-methylimidazol-4-yl)propanamide is sourced from PubChem (CID 75169622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).