1-[(4-methoxyphenyl)methyl]-3-[4-(2-methylphenoxy)but-2-ynyl]urea

C20H22N2O3 — CID 90575389

IUPAC1-[(4-methoxyphenyl)methyl]-3-[4-(2-methylphenoxy)but-2-ynyl]urea
SMILESCOc1ccc(CNC(=O)NCC#CCOc2ccccc2C)cc1
InChIInChI=1S/C20H22N2O3/c1-16-7-3-4-8-19(16)25-14-6-5-13-21-20(23)22-15-17-9-11-18(24-2)12-10-17/h3-4,7-12H,13-15H2,1-2H3,(H2,21,22,23)
InChIKeyNQXAABDYXVSSBD-UHFFFAOYSA-N
MW338.41 g/mol
LogP2.89
Rot. Bonds6

About 1-[(4-methoxyphenyl)methyl]-3-[4-(2-methylphenoxy)but-2-ynyl]urea

1-[(4-methoxyphenyl)methyl]-3-[4-(2-methylphenoxy)but-2-ynyl]urea (PubChem CID 90575389) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-3-[4-(2-methylphenoxy)but-2-ynyl]urea.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-3-[4-(2-methylphenoxy)but-2-ynyl]urea
PubChem CID90575389
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name1-[(4-methoxyphenyl)methyl]-3-[4-(2-methylphenoxy)but-2-ynyl]urea
SMILESCOc1ccc(CNC(=O)NCC#CCOc2ccccc2C)cc1
InChIInChI=1S/C20H22N2O3/c1-16-7-3-4-8-19(16)25-14-6-5-13-21-20(23)22-15-17-9-11-18(24-2)12-10-17/h3-4,7-12H,13-15H2,1-2H3,(H2,21,22,23)
InChIKeyNQXAABDYXVSSBD-UHFFFAOYSA-N
XLogP2.89
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-methoxyphenyl)methyl]-3-(4-quinolin-8-yloxybut-2-ynyl)urea
CID 90579893
1-[(3,4-dimethoxyphenyl)methyl]-3-[4-(2-methoxyphenoxy)but-2-ynyl]urea
CID 90575695
1-[(4-methoxyphenyl)methyl]-3-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]urea
CID 90575999
1-(2,3-dimethoxyphenyl)-3-[4-(2-methylphenoxy)but-2-ynyl]urea
CID 90575382
2-[4-(benzylcarbamoylamino)but-2-ynoxy]benzamide
CID 71803302
1-[(4-fluorophenyl)methyl]-3-[3-(4-methoxyphenyl)prop-2-ynyl]urea
CID 90553066
1-[4-(2-fluorophenoxy)but-2-ynyl]-3-(4-methoxyphenyl)urea
CID 90574611
N-[3-(4-methoxyphenyl)prop-2-ynyl]-2-(2-methylphenoxy)acetamide
CID 90548986
1-cyclohexyl-3-[4-(2-methylphenoxy)but-2-ynyl]urea
CID 90575360
methyl 4-[4-(2-methylphenoxy)but-2-ynylcarbamoyl]benzoate
CID 90575124
1-(4-tert-butylphenyl)-3-[4-(2-methylphenoxy)but-2-ynyl]urea
CID 90575380
1-[(4-methoxyphenyl)methyl]-3-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]urea
CID 90553839

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-[4-(2-methylphenoxy)but-2-ynyl]urea?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-[4-(2-methylphenoxy)but-2-ynyl]urea (CID 90575389) is 1-[(4-methoxyphenyl)methyl]-3-[4-(2-methylphenoxy)but-2-ynyl]urea.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-3-[4-(2-methylphenoxy)but-2-ynyl]urea?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-3-[4-(2-methylphenoxy)but-2-ynyl]urea is COc1ccc(CNC(=O)NCC#CCOc2ccccc2C)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-3-[4-(2-methylphenoxy)but-2-ynyl]urea?
The InChIKey is NQXAABDYXVSSBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-16-7-3-4-8-19(16)25-14-6-5-13-21-20(23)22-15-17-9-11-18(24-2)12-10-17/h3-4,7-12H,13-15H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-[(4-methoxyphenyl)methyl]-3-[4-(2-methylphenoxy)but-2-ynyl]urea?
1-[(4-methoxyphenyl)methyl]-3-[4-(2-methylphenoxy)but-2-ynyl]urea has a molecular weight of 338.41 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-3-[4-(2-methylphenoxy)but-2-ynyl]urea is sourced from PubChem (CID 90575389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).