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

C22H26N4O3 — CID 155514984

IUPAC1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]-1-phenylurea
SMILESCOc1ccc(N(C(=O)NCCCn2cncc2C)c2ccccc2)cc1OC
InChIInChI=1S/C22H26N4O3/c1-17-15-23-16-25(17)13-7-12-24-22(27)26(18-8-5-4-6-9-18)19-10-11-20(28-2)21(14-19)29-3/h4-6,8-11,14-16H,7,12-13H2,1-3H3,(H,24,27)
InChIKeyRXLSNTWUVMUSAR-UHFFFAOYSA-N
MW394.48 g/mol
LogP4.15
Rot. Bonds8

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

1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]-1-phenylurea (PubChem CID 155514984) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]-1-phenylurea.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]-1-phenylurea
PubChem CID155514984
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC Name1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]-1-phenylurea
SMILESCOc1ccc(N(C(=O)NCCCn2cncc2C)c2ccccc2)cc1OC
InChIInChI=1S/C22H26N4O3/c1-17-15-23-16-25(17)13-7-12-24-22(27)26(18-8-5-4-6-9-18)19-10-11-20(28-2)21(14-19)29-3/h4-6,8-11,14-16H,7,12-13H2,1-3H3,(H,24,27)
InChIKeyRXLSNTWUVMUSAR-UHFFFAOYSA-N
XLogP4.15
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 54.15
H-Bond Donors ≤ 51
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]-1-phenylurea?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]-1-phenylurea (CID 155514984) is 1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]-1-phenylurea.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]-1-phenylurea?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]-1-phenylurea is COc1ccc(N(C(=O)NCCCn2cncc2C)c2ccccc2)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]-1-phenylurea?
The InChIKey is RXLSNTWUVMUSAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3/c1-17-15-23-16-25(17)13-7-12-24-22(27)26(18-8-5-4-6-9-18)19-10-11-20(28-2)21(14-19)29-3/h4-6,8-11,14-16H,7,12-13H2,1-3H3,(H,24,27).
What are the key properties of 1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]-1-phenylurea?
1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]-1-phenylurea has a molecular weight of 394.48 g/mol, XLogP of 4.15, 8 rotatable bonds, 1 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]-1-phenylurea is sourced from PubChem (CID 155514984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).