1-[3-methoxy-4-(2-piperazin-1-ylethoxy)phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]-1-propan-2-ylurea

C24H38N6O3 — CID 166632156

IUPAC1-[3-methoxy-4-(2-piperazin-1-ylethoxy)phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]-1-propan-2-ylurea
SMILESCOc1cc(N(C(=O)NCCCn2cncc2C)C(C)C)ccc1OCCN1CCNCC1
InChIInChI=1S/C24H38N6O3/c1-19(2)30(24(31)27-8-5-11-29-18-26-17-20(29)3)21-6-7-22(23(16-21)32-4)33-15-14-28-12-9-25-10-13-28/h6-7,16-19,25H,5,8-15H2,1-4H3,(H,27,31)
InChIKeyHQOHBYQJVFDQAF-UHFFFAOYSA-N
MW458.61 g/mol
LogP2.50
Rot. Bonds11

About 1-[3-methoxy-4-(2-piperazin-1-ylethoxy)phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]-1-propan-2-ylurea

1-[3-methoxy-4-(2-piperazin-1-ylethoxy)phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]-1-propan-2-ylurea (PubChem CID 166632156) has the molecular formula C24H38N6O3 and a molecular weight of 458.61 g/mol. Its IUPAC name is 1-[3-methoxy-4-(2-piperazin-1-ylethoxy)phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]-1-propan-2-ylurea.

Molecular Properties

Compound Name1-[3-methoxy-4-(2-piperazin-1-ylethoxy)phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]-1-propan-2-ylurea
PubChem CID166632156
Molecular FormulaC24H38N6O3
Molecular Weight458.61 g/mol
Exact Mass458.30
IUPAC Name1-[3-methoxy-4-(2-piperazin-1-ylethoxy)phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]-1-propan-2-ylurea
SMILESCOc1cc(N(C(=O)NCCCn2cncc2C)C(C)C)ccc1OCCN1CCNCC1
InChIInChI=1S/C24H38N6O3/c1-19(2)30(24(31)27-8-5-11-29-18-26-17-20(29)3)21-6-7-22(23(16-21)32-4)33-15-14-28-12-9-25-10-13-28/h6-7,16-19,25H,5,8-15H2,1-4H3,(H,27,31)
InChIKeyHQOHBYQJVFDQAF-UHFFFAOYSA-N
XLogP2.50
TPSA83.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.61
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[3-methoxy-4-(2-piperazin-1-ylethoxy)phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]-1-propan-2-ylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-methoxy-4-(2-piperazin-1-ylethoxy)phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]-1-propan-2-ylurea?
The IUPAC name of 1-[3-methoxy-4-(2-piperazin-1-ylethoxy)phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]-1-propan-2-ylurea (CID 166632156) is 1-[3-methoxy-4-(2-piperazin-1-ylethoxy)phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]-1-propan-2-ylurea.
What is the SMILES notation for 1-[3-methoxy-4-(2-piperazin-1-ylethoxy)phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]-1-propan-2-ylurea?
The canonical SMILES for 1-[3-methoxy-4-(2-piperazin-1-ylethoxy)phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]-1-propan-2-ylurea is COc1cc(N(C(=O)NCCCn2cncc2C)C(C)C)ccc1OCCN1CCNCC1.
What is the InChIKey of 1-[3-methoxy-4-(2-piperazin-1-ylethoxy)phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]-1-propan-2-ylurea?
The InChIKey is HQOHBYQJVFDQAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N6O3/c1-19(2)30(24(31)27-8-5-11-29-18-26-17-20(29)3)21-6-7-22(23(16-21)32-4)33-15-14-28-12-9-25-10-13-28/h6-7,16-19,25H,5,8-15H2,1-4H3,(H,27,31).
What are the key properties of 1-[3-methoxy-4-(2-piperazin-1-ylethoxy)phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]-1-propan-2-ylurea?
1-[3-methoxy-4-(2-piperazin-1-ylethoxy)phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]-1-propan-2-ylurea has a molecular weight of 458.61 g/mol, XLogP of 2.50, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methoxy-4-(2-piperazin-1-ylethoxy)phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]-1-propan-2-ylurea is sourced from PubChem (CID 166632156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).