1-(3,4-dimethoxyphenyl)-3-(3-imidazol-1-ylpropyl)urea

C15H20N4O3 — CID 6539194

IUPAC1-(3,4-dimethoxyphenyl)-3-(3-imidazol-1-ylpropyl)urea
SMILESCOc1ccc(NC(=O)NCCCn2ccnc2)cc1OC
InChIInChI=1S/C15H20N4O3/c1-21-13-5-4-12(10-14(13)22-2)18-15(20)17-6-3-8-19-9-7-16-11-19/h4-5,7,9-11H,3,6,8H2,1-2H3,(H2,17,18,20)
InChIKeyLKDYKDGKIWTNQD-UHFFFAOYSA-N
MW304.35 g/mol
LogP2.11
Rot. Bonds7

About 1-(3,4-dimethoxyphenyl)-3-(3-imidazol-1-ylpropyl)urea

1-(3,4-dimethoxyphenyl)-3-(3-imidazol-1-ylpropyl)urea (PubChem CID 6539194) has the molecular formula C15H20N4O3 and a molecular weight of 304.35 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-3-(3-imidazol-1-ylpropyl)urea.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-3-(3-imidazol-1-ylpropyl)urea
PubChem CID6539194
Molecular FormulaC15H20N4O3
Molecular Weight304.35 g/mol
Exact Mass304.15
IUPAC Name1-(3,4-dimethoxyphenyl)-3-(3-imidazol-1-ylpropyl)urea
SMILESCOc1ccc(NC(=O)NCCCn2ccnc2)cc1OC
InChIInChI=1S/C15H20N4O3/c1-21-13-5-4-12(10-14(13)22-2)18-15(20)17-6-3-8-19-9-7-16-11-19/h4-5,7,9-11H,3,6,8H2,1-2H3,(H2,17,18,20)
InChIKeyLKDYKDGKIWTNQD-UHFFFAOYSA-N
XLogP2.11
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 52.11
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-imidazol-1-ylpropyl)urea?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-3-(3-imidazol-1-ylpropyl)urea (CID 6539194) is 1-(3,4-dimethoxyphenyl)-3-(3-imidazol-1-ylpropyl)urea.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-3-(3-imidazol-1-ylpropyl)urea?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-3-(3-imidazol-1-ylpropyl)urea is COc1ccc(NC(=O)NCCCn2ccnc2)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-3-(3-imidazol-1-ylpropyl)urea?
The InChIKey is LKDYKDGKIWTNQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O3/c1-21-13-5-4-12(10-14(13)22-2)18-15(20)17-6-3-8-19-9-7-16-11-19/h4-5,7,9-11H,3,6,8H2,1-2H3,(H2,17,18,20).
What are the key properties of 1-(3,4-dimethoxyphenyl)-3-(3-imidazol-1-ylpropyl)urea?
1-(3,4-dimethoxyphenyl)-3-(3-imidazol-1-ylpropyl)urea has a molecular weight of 304.35 g/mol, XLogP of 2.11, 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-imidazol-1-ylpropyl)urea is sourced from PubChem (CID 6539194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).