1-(2-ethoxyphenyl)-3-[3-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-ynyl]urea

C21H22N4O3 — CID 90554539

IUPAC1-(2-ethoxyphenyl)-3-[3-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-ynyl]urea
SMILESCCOc1ccccc1NC(=O)NCC#Cc1ccc(N2CCNC2=O)cc1
InChIInChI=1S/C21H22N4O3/c1-2-28-19-8-4-3-7-18(19)24-20(26)22-13-5-6-16-9-11-17(12-10-16)25-15-14-23-21(25)27/h3-4,7-12H,2,13-15H2,1H3,(H,23,27)(H2,22,24,26)
InChIKeyCVRCASQKOBQIMJ-UHFFFAOYSA-N
MW378.43 g/mol
LogP2.79
Rot. Bonds5

About 1-(2-ethoxyphenyl)-3-[3-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-ynyl]urea

1-(2-ethoxyphenyl)-3-[3-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-ynyl]urea (PubChem CID 90554539) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is 1-(2-ethoxyphenyl)-3-[3-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-ynyl]urea.

Molecular Properties

Compound Name1-(2-ethoxyphenyl)-3-[3-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-ynyl]urea
PubChem CID90554539
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name1-(2-ethoxyphenyl)-3-[3-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-ynyl]urea
SMILESCCOc1ccccc1NC(=O)NCC#Cc1ccc(N2CCNC2=O)cc1
InChIInChI=1S/C21H22N4O3/c1-2-28-19-8-4-3-7-18(19)24-20(26)22-13-5-6-16-9-11-17(12-10-16)25-15-14-23-21(25)27/h3-4,7-12H,2,13-15H2,1H3,(H,23,27)(H2,22,24,26)
InChIKeyCVRCASQKOBQIMJ-UHFFFAOYSA-N
XLogP2.79
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-ethoxyphenyl)-3-[3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-ynyl]urea
CID 90554067
1-(3,5-dimethoxyphenyl)-3-[3-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-ynyl]urea
CID 90554549
1-(4-methoxyphenyl)-3-[3-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-ynyl]urea
CID 90554526
N-[3-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-ynyl]-1,3-benzothiazole-2-carboxamide
CID 90552512
1-(2-ethoxyphenyl)-3-(4-piperazin-1-ylphenyl)urea
CID 69448711
1-[3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-ynyl]-3-phenylurea
CID 90554045
1-(2-ethoxyphenyl)-3-[2-(4-fluorophenyl)ethyl]urea
CID 40666258
1-(2-ethoxyphenyl)-3-(2-methoxyethyl)urea
CID 47032357
N-[2-(4-methylphenoxy)phenyl]-4-(2-oxoimidazolidin-1-yl)benzamide
CID 134055701
N-(2-ethoxyphenyl)-2-(2-sulfanylideneimidazolidin-1-yl)acetamide
CID 4751445
4-methoxy-N-[3-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-ynyl]benzenesulfonamide
CID 90554569
N-(2-ethoxyphenyl)-2-(4-fluorophenoxy)acetamide
CID 727173

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxyphenyl)-3-[3-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-ynyl]urea?
The IUPAC name of 1-(2-ethoxyphenyl)-3-[3-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-ynyl]urea (CID 90554539) is 1-(2-ethoxyphenyl)-3-[3-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-ynyl]urea.
What is the SMILES notation for 1-(2-ethoxyphenyl)-3-[3-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-ynyl]urea?
The canonical SMILES for 1-(2-ethoxyphenyl)-3-[3-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-ynyl]urea is CCOc1ccccc1NC(=O)NCC#Cc1ccc(N2CCNC2=O)cc1.
What is the InChIKey of 1-(2-ethoxyphenyl)-3-[3-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-ynyl]urea?
The InChIKey is CVRCASQKOBQIMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-2-28-19-8-4-3-7-18(19)24-20(26)22-13-5-6-16-9-11-17(12-10-16)25-15-14-23-21(25)27/h3-4,7-12H,2,13-15H2,1H3,(H,23,27)(H2,22,24,26).
What are the key properties of 1-(2-ethoxyphenyl)-3-[3-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-ynyl]urea?
1-(2-ethoxyphenyl)-3-[3-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-ynyl]urea has a molecular weight of 378.43 g/mol, XLogP of 2.79, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyphenyl)-3-[3-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-ynyl]urea is sourced from PubChem (CID 90554539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).