1-[4-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]butyl]-3-(4-phenylphenyl)urea

C29H36N4O3 — CID 59840419

IUPAC1-[4-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]butyl]-3-(4-phenylphenyl)urea
SMILESCOc1ccc(N2CCN(CCCCNC(=O)Nc3ccc(-c4ccccc4)cc3)CC2)c(OC)c1
InChIInChI=1S/C29H36N4O3/c1-35-26-14-15-27(28(22-26)36-2)33-20-18-32(19-21-33)17-7-6-16-30-29(34)31-25-12-10-24(11-13-25)23-8-4-3-5-9-23/h3-5,8-15,22H,6-7,16-21H2,1-2H3,(H2,30,31,34)
InChIKeyCXYJJVQQFUOQNB-UHFFFAOYSA-N
MW488.63 g/mol
LogP5.09
Rot. Bonds10

About 1-[4-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]butyl]-3-(4-phenylphenyl)urea

1-[4-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]butyl]-3-(4-phenylphenyl)urea (PubChem CID 59840419) has the molecular formula C29H36N4O3 and a molecular weight of 488.63 g/mol. Its IUPAC name is 1-[4-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]butyl]-3-(4-phenylphenyl)urea.

Molecular Properties

Compound Name1-[4-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]butyl]-3-(4-phenylphenyl)urea
PubChem CID59840419
Molecular FormulaC29H36N4O3
Molecular Weight488.63 g/mol
Exact Mass488.28
IUPAC Name1-[4-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]butyl]-3-(4-phenylphenyl)urea
SMILESCOc1ccc(N2CCN(CCCCNC(=O)Nc3ccc(-c4ccccc4)cc3)CC2)c(OC)c1
InChIInChI=1S/C29H36N4O3/c1-35-26-14-15-27(28(22-26)36-2)33-20-18-32(19-21-33)17-7-6-16-30-29(34)31-25-12-10-24(11-13-25)23-8-4-3-5-9-23/h3-5,8-15,22H,6-7,16-21H2,1-2H3,(H2,30,31,34)
InChIKeyCXYJJVQQFUOQNB-UHFFFAOYSA-N
XLogP5.09
TPSA66.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.63
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]butyl]-3-(4-phenylphenyl)urea?
The IUPAC name of 1-[4-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]butyl]-3-(4-phenylphenyl)urea (CID 59840419) is 1-[4-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]butyl]-3-(4-phenylphenyl)urea.
What is the SMILES notation for 1-[4-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]butyl]-3-(4-phenylphenyl)urea?
The canonical SMILES for 1-[4-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]butyl]-3-(4-phenylphenyl)urea is COc1ccc(N2CCN(CCCCNC(=O)Nc3ccc(-c4ccccc4)cc3)CC2)c(OC)c1.
What is the InChIKey of 1-[4-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]butyl]-3-(4-phenylphenyl)urea?
The InChIKey is CXYJJVQQFUOQNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O3/c1-35-26-14-15-27(28(22-26)36-2)33-20-18-32(19-21-33)17-7-6-16-30-29(34)31-25-12-10-24(11-13-25)23-8-4-3-5-9-23/h3-5,8-15,22H,6-7,16-21H2,1-2H3,(H2,30,31,34).
What are the key properties of 1-[4-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]butyl]-3-(4-phenylphenyl)urea?
1-[4-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]butyl]-3-(4-phenylphenyl)urea has a molecular weight of 488.63 g/mol, XLogP of 5.09, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]butyl]-3-(4-phenylphenyl)urea is sourced from PubChem (CID 59840419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).