1-(2,4-dimethoxyphenyl)-3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]urea

C32H39N5O5 — CID 1064665

About 1-(2,4-dimethoxyphenyl)-3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]urea

1-(2,4-dimethoxyphenyl)-3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]urea (PubChem CID 1064665) has the molecular formula C32H39N5O5 and a molecular weight of 573.69 g/mol. Its IUPAC name is 1-(2,4-dimethoxyphenyl)-3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-(2,4-dimethoxyphenyl)-3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]urea
• PubChem CID: 1064665
• Molecular Formula: C32H39N5O5
• Molecular Weight: 573.69 g/mol
• Exact Mass: 573.30
• IUPAC Name: 1-(2,4-dimethoxyphenyl)-3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]urea
• SMILES: COc1ccc(NC(=O)Nc2ccc(N3CCN(c4ccccc4OC)CC3)c(C(=O)N3CCCCC3)c2)c(OC)c1
• InChI: InChI=1S/C32H39N5O5/c1-40-24-12-13-26(30(22-24)42-3)34-32(39)33-23-11-14-27(25(21-23)31(38)37-15-7-4-8-16-37)35-17-19-36(20-18-35)28-9-5-6-10-29(28)41-2/h5-6,9-14,21-22H,4,7-8,15-20H2,1-3H3,(H2,33,34,39)
• InChIKey: COHYWGSFRNGPCG-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 95.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.69
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethoxyphenyl)-3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]urea?

The IUPAC name of 1-(2,4-dimethoxyphenyl)-3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]urea (CID 1064665) is 1-(2,4-dimethoxyphenyl)-3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]urea.

What is the SMILES notation for 1-(2,4-dimethoxyphenyl)-3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]urea?

The canonical SMILES for 1-(2,4-dimethoxyphenyl)-3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]urea is COc1ccc(NC(=O)Nc2ccc(N3CCN(c4ccccc4OC)CC3)c(C(=O)N3CCCCC3)c2)c(OC)c1.

What is the InChIKey of 1-(2,4-dimethoxyphenyl)-3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]urea?

The InChIKey is COHYWGSFRNGPCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N5O5/c1-40-24-12-13-26(30(22-24)42-3)34-32(39)33-23-11-14-27(25(21-23)31(38)37-15-7-4-8-16-37)35-17-19-36(20-18-35)28-9-5-6-10-29(28)41-2/h5-6,9-14,21-22H,4,7-8,15-20H2,1-3H3,(H2,33,34,39).

What are the key properties of 1-(2,4-dimethoxyphenyl)-3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]urea?

1-(2,4-dimethoxyphenyl)-3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]urea has a molecular weight of 573.69 g/mol, XLogP of 5.31, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,4-dimethoxyphenyl)-3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]urea is sourced from PubChem (CID 1064665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).