1-(2,3-dimethoxyphenyl)-3-[4-(2-methylphenoxy)but-2-ynyl]urea

C20H22N2O4 — CID 90575382

IUPAC1-(2,3-dimethoxyphenyl)-3-[4-(2-methylphenoxy)but-2-ynyl]urea
SMILESCOc1cccc(NC(=O)NCC#CCOc2ccccc2C)c1OC
InChIInChI=1S/C20H22N2O4/c1-15-9-4-5-11-17(15)26-14-7-6-13-21-20(23)22-16-10-8-12-18(24-2)19(16)25-3/h4-5,8-12H,13-14H2,1-3H3,(H2,21,22,23)
InChIKeyBIOPWAIERJEEHH-UHFFFAOYSA-N
MW354.41 g/mol
LogP3.22
Rot. Bonds6

About 1-(2,3-dimethoxyphenyl)-3-[4-(2-methylphenoxy)but-2-ynyl]urea

1-(2,3-dimethoxyphenyl)-3-[4-(2-methylphenoxy)but-2-ynyl]urea (PubChem CID 90575382) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is 1-(2,3-dimethoxyphenyl)-3-[4-(2-methylphenoxy)but-2-ynyl]urea.

Molecular Properties

Compound Name1-(2,3-dimethoxyphenyl)-3-[4-(2-methylphenoxy)but-2-ynyl]urea
PubChem CID90575382
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name1-(2,3-dimethoxyphenyl)-3-[4-(2-methylphenoxy)but-2-ynyl]urea
SMILESCOc1cccc(NC(=O)NCC#CCOc2ccccc2C)c1OC
InChIInChI=1S/C20H22N2O4/c1-15-9-4-5-11-17(15)26-14-7-6-13-21-20(23)22-16-10-8-12-18(24-2)19(16)25-3/h4-5,8-12H,13-14H2,1-3H3,(H2,21,22,23)
InChIKeyBIOPWAIERJEEHH-UHFFFAOYSA-N
XLogP3.22
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2,3-dimethoxyphenyl)-3-[4-[(6-methyl-3-pyridinyl)oxy]but-2-ynyl]urea
CID 90579478
1-(3-chlorophenyl)-3-[4-(2-methylphenoxy)but-2-ynyl]urea
CID 90575362
1-(4-tert-butylphenyl)-3-[4-(2-methylphenoxy)but-2-ynyl]urea
CID 90575380
1-[(4-methoxyphenyl)methyl]-3-[4-(2-methylphenoxy)but-2-ynyl]urea
CID 90575389
1-(2-methoxyphenyl)-3-[2-(2-methylphenoxy)ethyl]urea
CID 112969846
1-[4-[benzyl(methyl)amino]but-2-ynyl]-3-(2,3-dimethoxyphenyl)urea
CID 71792908
1-cyclohexyl-3-[4-(2-methylphenoxy)but-2-ynyl]urea
CID 90575360
1-(2-methoxyphenyl)-3-[3-(2-methylphenoxy)propyl]urea
CID 108883704
4-[3-[(2,3-dimethoxyphenyl)carbamoylamino]prop-1-ynyl]benzamide
CID 90553408
1-(2,3-dimethoxyphenyl)-3-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]urea
CID 90554302
methyl 4-[4-(2-methylphenoxy)but-2-ynylcarbamoyl]benzoate
CID 90575124
1-(2,3-dimethoxyphenyl)-3-[[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]urea
CID 90547309

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethoxyphenyl)-3-[4-(2-methylphenoxy)but-2-ynyl]urea?
The IUPAC name of 1-(2,3-dimethoxyphenyl)-3-[4-(2-methylphenoxy)but-2-ynyl]urea (CID 90575382) is 1-(2,3-dimethoxyphenyl)-3-[4-(2-methylphenoxy)but-2-ynyl]urea.
What is the SMILES notation for 1-(2,3-dimethoxyphenyl)-3-[4-(2-methylphenoxy)but-2-ynyl]urea?
The canonical SMILES for 1-(2,3-dimethoxyphenyl)-3-[4-(2-methylphenoxy)but-2-ynyl]urea is COc1cccc(NC(=O)NCC#CCOc2ccccc2C)c1OC.
What is the InChIKey of 1-(2,3-dimethoxyphenyl)-3-[4-(2-methylphenoxy)but-2-ynyl]urea?
The InChIKey is BIOPWAIERJEEHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-15-9-4-5-11-17(15)26-14-7-6-13-21-20(23)22-16-10-8-12-18(24-2)19(16)25-3/h4-5,8-12H,13-14H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-(2,3-dimethoxyphenyl)-3-[4-(2-methylphenoxy)but-2-ynyl]urea?
1-(2,3-dimethoxyphenyl)-3-[4-(2-methylphenoxy)but-2-ynyl]urea has a molecular weight of 354.41 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethoxyphenyl)-3-[4-(2-methylphenoxy)but-2-ynyl]urea is sourced from PubChem (CID 90575382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).