1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-[2-(4-phenylphenyl)phenyl]urea

C33H36N4O2 — CID 168510312

IUPAC1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-[2-(4-phenylphenyl)phenyl]urea
SMILESCOc1ccccc1N1CCN(CCCNC(=O)Nc2ccccc2-c2ccc(-c3ccccc3)cc2)CC1
InChIInChI=1S/C33H36N4O2/c1-39-32-15-8-7-14-31(32)37-24-22-36(23-25-37)21-9-20-34-33(38)35-30-13-6-5-12-29(30)28-18-16-27(17-19-28)26-10-3-2-4-11-26/h2-8,10-19H,9,20-25H2,1H3,(H2,34,35,38)
InChIKeyVGUQUIYJFQJLRU-UHFFFAOYSA-N
MW520.68 g/mol
LogP6.36
Rot. Bonds9

About 1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-[2-(4-phenylphenyl)phenyl]urea

1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-[2-(4-phenylphenyl)phenyl]urea (PubChem CID 168510312) has the molecular formula C33H36N4O2 and a molecular weight of 520.68 g/mol. Its IUPAC name is 1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-[2-(4-phenylphenyl)phenyl]urea.

Molecular Properties

Compound Name1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-[2-(4-phenylphenyl)phenyl]urea
PubChem CID168510312
Molecular FormulaC33H36N4O2
Molecular Weight520.68 g/mol
Exact Mass520.28
IUPAC Name1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-[2-(4-phenylphenyl)phenyl]urea
SMILESCOc1ccccc1N1CCN(CCCNC(=O)Nc2ccccc2-c2ccc(-c3ccccc3)cc2)CC1
InChIInChI=1S/C33H36N4O2/c1-39-32-15-8-7-14-31(32)37-24-22-36(23-25-37)21-9-20-34-33(38)35-30-13-6-5-12-29(30)28-18-16-27(17-19-28)26-10-3-2-4-11-26/h2-8,10-19H,9,20-25H2,1H3,(H2,34,35,38)
InChIKeyVGUQUIYJFQJLRU-UHFFFAOYSA-N
XLogP6.36
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.68
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-[2-(4-phenylphenyl)phenyl]urea?
The IUPAC name of 1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-[2-(4-phenylphenyl)phenyl]urea (CID 168510312) is 1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-[2-(4-phenylphenyl)phenyl]urea.
What is the SMILES notation for 1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-[2-(4-phenylphenyl)phenyl]urea?
The canonical SMILES for 1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-[2-(4-phenylphenyl)phenyl]urea is COc1ccccc1N1CCN(CCCNC(=O)Nc2ccccc2-c2ccc(-c3ccccc3)cc2)CC1.
What is the InChIKey of 1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-[2-(4-phenylphenyl)phenyl]urea?
The InChIKey is VGUQUIYJFQJLRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N4O2/c1-39-32-15-8-7-14-31(32)37-24-22-36(23-25-37)21-9-20-34-33(38)35-30-13-6-5-12-29(30)28-18-16-27(17-19-28)26-10-3-2-4-11-26/h2-8,10-19H,9,20-25H2,1H3,(H2,34,35,38).
What are the key properties of 1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-[2-(4-phenylphenyl)phenyl]urea?
1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-[2-(4-phenylphenyl)phenyl]urea has a molecular weight of 520.68 g/mol, XLogP of 6.36, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-[2-(4-phenylphenyl)phenyl]urea is sourced from PubChem (CID 168510312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).