1-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-[4-[3-(prop-1-en-2-ylamino)phenyl]phenyl]urea

C31H39N5O2 — CID 59840365

About 1-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-[4-[3-(prop-1-en-2-ylamino)phenyl]phenyl]urea

1-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-[4-[3-(prop-1-en-2-ylamino)phenyl]phenyl]urea (PubChem CID 59840365) has the molecular formula C31H39N5O2 and a molecular weight of 513.69 g/mol. Its IUPAC name is 1-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-[4-[3-(prop-1-en-2-ylamino)phenyl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-[4-[3-(prop-1-en-2-ylamino)phenyl]phenyl]urea
• PubChem CID: 59840365
• Molecular Formula: C31H39N5O2
• Molecular Weight: 513.69 g/mol
• Exact Mass: 513.31
• IUPAC Name: 1-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-[4-[3-(prop-1-en-2-ylamino)phenyl]phenyl]urea
• SMILES: C=C(C)Nc1cccc(-c2ccc(NC(=O)NCCCCN3CCN(c4ccccc4OC)CC3)cc2)c1
• InChI: InChI=1S/C31H39N5O2/c1-24(2)33-28-10-8-9-26(23-28)25-13-15-27(16-14-25)34-31(37)32-17-6-7-18-35-19-21-36(22-20-35)29-11-4-5-12-30(29)38-3/h4-5,8-16,23,33H,1,6-7,17-22H2,2-3H3,(H2,32,34,37)
• InChIKey: BCLHUIPPEOOLQO-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 68.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.69
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-[4-[3-(prop-1-en-2-ylamino)phenyl]phenyl]urea?

The IUPAC name of 1-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-[4-[3-(prop-1-en-2-ylamino)phenyl]phenyl]urea (CID 59840365) is 1-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-[4-[3-(prop-1-en-2-ylamino)phenyl]phenyl]urea.

What is the SMILES notation for 1-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-[4-[3-(prop-1-en-2-ylamino)phenyl]phenyl]urea?

The canonical SMILES for 1-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-[4-[3-(prop-1-en-2-ylamino)phenyl]phenyl]urea is C=C(C)Nc1cccc(-c2ccc(NC(=O)NCCCCN3CCN(c4ccccc4OC)CC3)cc2)c1.

What is the InChIKey of 1-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-[4-[3-(prop-1-en-2-ylamino)phenyl]phenyl]urea?

The InChIKey is BCLHUIPPEOOLQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N5O2/c1-24(2)33-28-10-8-9-26(23-28)25-13-15-27(16-14-25)34-31(37)32-17-6-7-18-35-19-21-36(22-20-35)29-11-4-5-12-30(29)38-3/h4-5,8-16,23,33H,1,6-7,17-22H2,2-3H3,(H2,32,34,37).

What are the key properties of 1-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-[4-[3-(prop-1-en-2-ylamino)phenyl]phenyl]urea?

1-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-[4-[3-(prop-1-en-2-ylamino)phenyl]phenyl]urea has a molecular weight of 513.69 g/mol, XLogP of 6.03, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-[4-[3-(prop-1-en-2-ylamino)phenyl]phenyl]urea is sourced from PubChem (CID 59840365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).