1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]urea

C16H22N4O3 — CID 25015755

IUPAC1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]urea
SMILESCOc1ccc(NC(=O)NCCCn2cncc2C)cc1OC
InChIInChI=1S/C16H22N4O3/c1-12-10-17-11-20(12)8-4-7-18-16(21)19-13-5-6-14(22-2)15(9-13)23-3/h5-6,9-11H,4,7-8H2,1-3H3,(H2,18,19,21)
InChIKeyUXSPRKSPXIWEHE-UHFFFAOYSA-N
MW318.38 g/mol
LogP2.42
Rot. Bonds7

About 1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]urea

1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]urea (PubChem CID 25015755) has the molecular formula C16H22N4O3 and a molecular weight of 318.38 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]urea.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]urea
PubChem CID25015755
Molecular FormulaC16H22N4O3
Molecular Weight318.38 g/mol
Exact Mass318.17
IUPAC Name1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]urea
SMILESCOc1ccc(NC(=O)NCCCn2cncc2C)cc1OC
InChIInChI=1S/C16H22N4O3/c1-12-10-17-11-20(12)8-4-7-18-16(21)19-13-5-6-14(22-2)15(9-13)23-3/h5-6,9-11H,4,7-8H2,1-3H3,(H2,18,19,21)
InChIKeyUXSPRKSPXIWEHE-UHFFFAOYSA-N
XLogP2.42
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]urea?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]urea (CID 25015755) is 1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]urea.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]urea?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]urea is COc1ccc(NC(=O)NCCCn2cncc2C)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]urea?
The InChIKey is UXSPRKSPXIWEHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O3/c1-12-10-17-11-20(12)8-4-7-18-16(21)19-13-5-6-14(22-2)15(9-13)23-3/h5-6,9-11H,4,7-8H2,1-3H3,(H2,18,19,21).
What are the key properties of 1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]urea?
1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]urea has a molecular weight of 318.38 g/mol, XLogP of 2.42, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]urea is sourced from PubChem (CID 25015755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).