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

C21H24N2O5 — CID 90575695

IUPAC1-[(3,4-dimethoxyphenyl)methyl]-3-[4-(2-methoxyphenoxy)but-2-ynyl]urea
SMILESCOc1ccc(CNC(=O)NCC#CCOc2ccccc2OC)cc1OC
InChIInChI=1S/C21H24N2O5/c1-25-17-8-4-5-9-19(17)28-13-7-6-12-22-21(24)23-15-16-10-11-18(26-2)20(14-16)27-3/h4-5,8-11,14H,12-13,15H2,1-3H3,(H2,22,23,24)
InChIKeyCCARZUPQOHFFKI-UHFFFAOYSA-N
MW384.43 g/mol
LogP2.59
Rot. Bonds8

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

1-[(3,4-dimethoxyphenyl)methyl]-3-[4-(2-methoxyphenoxy)but-2-ynyl]urea (PubChem CID 90575695) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methyl]-3-[4-(2-methoxyphenoxy)but-2-ynyl]urea.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)methyl]-3-[4-(2-methoxyphenoxy)but-2-ynyl]urea
PubChem CID90575695
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Name1-[(3,4-dimethoxyphenyl)methyl]-3-[4-(2-methoxyphenoxy)but-2-ynyl]urea
SMILESCOc1ccc(CNC(=O)NCC#CCOc2ccccc2OC)cc1OC
InChIInChI=1S/C21H24N2O5/c1-25-17-8-4-5-9-19(17)28-13-7-6-12-22-21(24)23-15-16-10-11-18(26-2)20(14-16)27-3/h4-5,8-11,14H,12-13,15H2,1-3H3,(H2,22,23,24)
InChIKeyCCARZUPQOHFFKI-UHFFFAOYSA-N
XLogP2.59
TPSA78.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(3,4-dimethoxyphenyl)methyl]-3-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]urea
CID 90578664
1-[(4-methoxyphenyl)methyl]-3-[4-(2-methylphenoxy)but-2-ynyl]urea
CID 90575389
N-[(3,4-dimethoxyphenyl)methyl]-2-(2-methoxyphenoxy)acetamide
CID 7928589
1-[(3,4-dimethoxyphenyl)methyl]-3-[[2-(2-methylpropoxy)phenyl]methyl]urea
CID 60554654
2-[4-[[2-(3,4-dimethoxyphenyl)acetyl]amino]but-2-ynoxy]benzamide
CID 71803254
2-[4-(benzylcarbamoylamino)but-2-ynoxy]benzamide
CID 71803302
1-[(3,4-dimethoxyphenyl)methyl]-3-(2-phenoxyethyl)urea
CID 38223348
1-[2-(2-chlorophenoxy)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 112970590
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 38157430
1-[(3,4-diethoxyphenyl)methyl]-3-(2-methoxyphenyl)urea
CID 100747631
1-[(3,4-dimethoxyphenyl)methyl]-3-(2-phenoxyphenyl)urea
CID 52593579
1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-[2-(2-fluorophenyl)ethyl]urea
CID 38383800

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-3-[4-(2-methoxyphenoxy)but-2-ynyl]urea?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-3-[4-(2-methoxyphenoxy)but-2-ynyl]urea (CID 90575695) is 1-[(3,4-dimethoxyphenyl)methyl]-3-[4-(2-methoxyphenoxy)but-2-ynyl]urea.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methyl]-3-[4-(2-methoxyphenoxy)but-2-ynyl]urea?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methyl]-3-[4-(2-methoxyphenoxy)but-2-ynyl]urea is COc1ccc(CNC(=O)NCC#CCOc2ccccc2OC)cc1OC.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methyl]-3-[4-(2-methoxyphenoxy)but-2-ynyl]urea?
The InChIKey is CCARZUPQOHFFKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5/c1-25-17-8-4-5-9-19(17)28-13-7-6-12-22-21(24)23-15-16-10-11-18(26-2)20(14-16)27-3/h4-5,8-11,14H,12-13,15H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-[(3,4-dimethoxyphenyl)methyl]-3-[4-(2-methoxyphenoxy)but-2-ynyl]urea?
1-[(3,4-dimethoxyphenyl)methyl]-3-[4-(2-methoxyphenoxy)but-2-ynyl]urea has a molecular weight of 384.43 g/mol, XLogP of 2.59, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxyphenyl)methyl]-3-[4-(2-methoxyphenoxy)but-2-ynyl]urea is sourced from PubChem (CID 90575695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).