N-[1-[3-butoxy-3-(2-methylphenyl)azetidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide

C30H39N5O4 — CID 90729491

About N-[1-[3-butoxy-3-(2-methylphenyl)azetidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide

N-[1-[3-butoxy-3-(2-methylphenyl)azetidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide (PubChem CID 90729491) has the molecular formula C30H39N5O4 and a molecular weight of 533.67 g/mol. Its IUPAC name is N-[1-[3-butoxy-3-(2-methylphenyl)azetidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide.

Molecular Properties

• Compound Name: N-[1-[3-butoxy-3-(2-methylphenyl)azetidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide
• PubChem CID: 90729491
• Molecular Formula: C30H39N5O4
• Molecular Weight: 533.67 g/mol
• Exact Mass: 533.30
• IUPAC Name: N-[1-[3-butoxy-3-(2-methylphenyl)azetidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide
• SMILES: CCCCOC1(c2ccccc2C)CN(C(=O)C(Cc2ccc(OC)cc2)NC(=O)CCc2n[nH]c(C)n2)C1
• InChI: InChI=1S/C30H39N5O4/c1-5-6-17-39-30(25-10-8-7-9-21(25)2)19-35(20-30)29(37)26(18-23-11-13-24(38-4)14-12-23)32-28(36)16-15-27-31-22(3)33-34-27/h7-14,26H,5-6,15-20H2,1-4H3,(H,32,36)(H,31,33,34)
• InChIKey: QSACWMCRKGGUGP-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 109.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.67
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	2
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-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide?

The IUPAC name of N-[1-[3-butoxy-3-(2-methylphenyl)azetidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide (CID 90729491) is N-[1-[3-butoxy-3-(2-methylphenyl)azetidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(5-methyl-1H-1,2,4-triazol-3-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-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide?

The canonical SMILES for N-[1-[3-butoxy-3-(2-methylphenyl)azetidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide is CCCCOC1(c2ccccc2C)CN(C(=O)C(Cc2ccc(OC)cc2)NC(=O)CCc2n[nH]c(C)n2)C1.

What is the InChIKey of N-[1-[3-butoxy-3-(2-methylphenyl)azetidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide?

The InChIKey is QSACWMCRKGGUGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N5O4/c1-5-6-17-39-30(25-10-8-7-9-21(25)2)19-35(20-30)29(37)26(18-23-11-13-24(38-4)14-12-23)32-28(36)16-15-27-31-22(3)33-34-27/h7-14,26H,5-6,15-20H2,1-4H3,(H,32,36)(H,31,33,34).

What are the key properties of N-[1-[3-butoxy-3-(2-methylphenyl)azetidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide?

N-[1-[3-butoxy-3-(2-methylphenyl)azetidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide has a molecular weight of 533.67 g/mol, XLogP of 3.64, 13 rotatable bonds, 2 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-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide is sourced from PubChem (CID 90729491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).