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

C21H32N6O3 — CID 166627737

IUPAC1-[3-methoxy-4-(2-piperazin-1-ylethoxy)phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea
SMILESCOc1cc(NC(=O)NCCCn2cncc2C)ccc1OCCN1CCNCC1
InChIInChI=1S/C21H32N6O3/c1-17-15-23-16-27(17)9-3-6-24-21(28)25-18-4-5-19(20(14-18)29-2)30-13-12-26-10-7-22-8-11-26/h4-5,14-16,22H,3,6-13H2,1-2H3,(H2,24,25,28)
InChIKeySJVSNJFGPSIENS-UHFFFAOYSA-N
MW416.53 g/mol
LogP1.70
Rot. Bonds10

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

1-[3-methoxy-4-(2-piperazin-1-ylethoxy)phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea (PubChem CID 166627737) has the molecular formula C21H32N6O3 and a molecular weight of 416.53 g/mol. Its IUPAC name is 1-[3-methoxy-4-(2-piperazin-1-ylethoxy)phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea.

Molecular Properties

Compound Name1-[3-methoxy-4-(2-piperazin-1-ylethoxy)phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea
PubChem CID166627737
Molecular FormulaC21H32N6O3
Molecular Weight416.53 g/mol
Exact Mass416.25
IUPAC Name1-[3-methoxy-4-(2-piperazin-1-ylethoxy)phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea
SMILESCOc1cc(NC(=O)NCCCn2cncc2C)ccc1OCCN1CCNCC1
InChIInChI=1S/C21H32N6O3/c1-17-15-23-16-27(17)9-3-6-24-21(28)25-18-4-5-19(20(14-18)29-2)30-13-12-26-10-7-22-8-11-26/h4-5,14-16,22H,3,6-13H2,1-2H3,(H2,24,25,28)
InChIKeySJVSNJFGPSIENS-UHFFFAOYSA-N
XLogP1.70
TPSA92.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-methoxy-4-(2-piperazin-1-ylethoxy)phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea?
The IUPAC name of 1-[3-methoxy-4-(2-piperazin-1-ylethoxy)phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea (CID 166627737) is 1-[3-methoxy-4-(2-piperazin-1-ylethoxy)phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea.
What is the SMILES notation for 1-[3-methoxy-4-(2-piperazin-1-ylethoxy)phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea?
The canonical SMILES for 1-[3-methoxy-4-(2-piperazin-1-ylethoxy)phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea is COc1cc(NC(=O)NCCCn2cncc2C)ccc1OCCN1CCNCC1.
What is the InChIKey of 1-[3-methoxy-4-(2-piperazin-1-ylethoxy)phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea?
The InChIKey is SJVSNJFGPSIENS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6O3/c1-17-15-23-16-27(17)9-3-6-24-21(28)25-18-4-5-19(20(14-18)29-2)30-13-12-26-10-7-22-8-11-26/h4-5,14-16,22H,3,6-13H2,1-2H3,(H2,24,25,28).
What are the key properties of 1-[3-methoxy-4-(2-piperazin-1-ylethoxy)phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea?
1-[3-methoxy-4-(2-piperazin-1-ylethoxy)phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea has a molecular weight of 416.53 g/mol, XLogP of 1.70, 10 rotatable bonds, 3 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]urea is sourced from PubChem (CID 166627737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).