3-[3-[[1-[2-[amino-(2-methylphenyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropyl-N-oxopropanamide

C33H38N4O5 — CID 121400165

About 3-[3-[[1-[2-[amino-(2-methylphenyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropyl-N-oxopropanamide

3-[3-[[1-[2-[amino-(2-methylphenyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropyl-N-oxopropanamide (PubChem CID 121400165) has the molecular formula C33H38N4O5 and a molecular weight of 570.69 g/mol. Its IUPAC name is 3-[3-[[1-[2-[amino-(2-methylphenyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropyl-N-oxopropanamide.

Molecular Properties

• Compound Name: 3-[3-[[1-[2-[amino-(2-methylphenyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropyl-N-oxopropanamide
• PubChem CID: 121400165
• Molecular Formula: C33H38N4O5
• Molecular Weight: 570.69 g/mol
• Exact Mass: 570.28
• IUPAC Name: 3-[3-[[1-[2-[amino-(2-methylphenyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropyl-N-oxopropanamide
• SMILES: COc1ccc(C(=O)N(N)c2ccccc2C)c(N2CCC(COc3cccc(C(CC(=O)N=O)C4CC4)c3)CC2)c1
• InChI: InChI=1S/C33H38N4O5/c1-22-6-3-4-9-30(22)37(34)33(39)28-13-12-26(41-2)19-31(28)36-16-14-23(15-17-36)21-42-27-8-5-7-25(18-27)29(24-10-11-24)20-32(38)35-40/h3-9,12-13,18-19,23-24,29H,10-11,14-17,20-21,34H2,1-2H3
• InChIKey: NFJYULGOUQVUAX-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 114.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.69
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[1-[2-[amino-(2-methylphenyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropyl-N-oxopropanamide?

The IUPAC name of 3-[3-[[1-[2-[amino-(2-methylphenyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropyl-N-oxopropanamide (CID 121400165) is 3-[3-[[1-[2-[amino-(2-methylphenyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropyl-N-oxopropanamide.

What is the SMILES notation for 3-[3-[[1-[2-[amino-(2-methylphenyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropyl-N-oxopropanamide?

The canonical SMILES for 3-[3-[[1-[2-[amino-(2-methylphenyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropyl-N-oxopropanamide is COc1ccc(C(=O)N(N)c2ccccc2C)c(N2CCC(COc3cccc(C(CC(=O)N=O)C4CC4)c3)CC2)c1.

What is the InChIKey of 3-[3-[[1-[2-[amino-(2-methylphenyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropyl-N-oxopropanamide?

The InChIKey is NFJYULGOUQVUAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N4O5/c1-22-6-3-4-9-30(22)37(34)33(39)28-13-12-26(41-2)19-31(28)36-16-14-23(15-17-36)21-42-27-8-5-7-25(18-27)29(24-10-11-24)20-32(38)35-40/h3-9,12-13,18-19,23-24,29H,10-11,14-17,20-21,34H2,1-2H3.

What are the key properties of 3-[3-[[1-[2-[amino-(2-methylphenyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropyl-N-oxopropanamide?

3-[3-[[1-[2-[amino-(2-methylphenyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropyl-N-oxopropanamide has a molecular weight of 570.69 g/mol, XLogP of 6.00, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[1-[2-[amino-(2-methylphenyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropyl-N-oxopropanamide is sourced from PubChem (CID 121400165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).