1-[(4-ethoxyphenyl)methyl]-3-prop-2-enylurea

C13H18N2O2 — CID 108884465

IUPAC1-[(4-ethoxyphenyl)methyl]-3-prop-2-enylurea
SMILESC=CCNC(=O)NCc1ccc(OCC)cc1
InChIInChI=1S/C13H18N2O2/c1-3-9-14-13(16)15-10-11-5-7-12(8-6-11)17-4-2/h3,5-8H,1,4,9-10H2,2H3,(H2,14,15,16)
InChIKeyDDDGBEPODDRRRJ-UHFFFAOYSA-N
MW234.30 g/mol
LogP2.07
Rot. Bonds6

About 1-[(4-ethoxyphenyl)methyl]-3-prop-2-enylurea

1-[(4-ethoxyphenyl)methyl]-3-prop-2-enylurea (PubChem CID 108884465) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 1-[(4-ethoxyphenyl)methyl]-3-prop-2-enylurea.

Molecular Properties

Compound Name1-[(4-ethoxyphenyl)methyl]-3-prop-2-enylurea
PubChem CID108884465
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name1-[(4-ethoxyphenyl)methyl]-3-prop-2-enylurea
SMILESC=CCNC(=O)NCc1ccc(OCC)cc1
InChIInChI=1S/C13H18N2O2/c1-3-9-14-13(16)15-10-11-5-7-12(8-6-11)17-4-2/h3,5-8H,1,4,9-10H2,2H3,(H2,14,15,16)
InChIKeyDDDGBEPODDRRRJ-UHFFFAOYSA-N
XLogP2.07
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-ethoxyphenyl)methyl]-3-ethylurea
CID 108884423
1-[(4-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)urea
CID 108884480
N,N'-bis[(4-ethoxyphenyl)methyl]oxamide
CID 125144939
3-[(4-ethoxyphenyl)methyl]-1,1-bis(prop-2-enyl)urea
CID 108884391
1-prop-2-enyl-3-[(4-propylphenoxy)methyl]urea
CID 108879533
3-[(4-ethoxyphenyl)methylcarbamoylamino]propanoic acid
CID 108884286
1-[[4-(dimethylamino)phenyl]methyl]-3-prop-2-enylurea
CID 38949005
N-[3-[(4-ethoxyphenyl)methylcarbamoylamino]propyl]formamide
CID 108884490
1-[(4-ethoxyphenyl)methyl]-3-[2-(4-methylphenyl)ethyl]urea
CID 108884612
N-[(4-ethoxyphenyl)methyl]ethenamine
CID 166934902
4-ethoxy-N-[[4-[[(4-ethoxybenzoyl)amino]methyl]phenyl]methyl]benzamide
CID 3528873
1-[(3-bromophenyl)methyl]-3-[(4-ethoxyphenyl)methyl]urea
CID 108884600

Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethoxyphenyl)methyl]-3-prop-2-enylurea?
The IUPAC name of 1-[(4-ethoxyphenyl)methyl]-3-prop-2-enylurea (CID 108884465) is 1-[(4-ethoxyphenyl)methyl]-3-prop-2-enylurea.
What is the SMILES notation for 1-[(4-ethoxyphenyl)methyl]-3-prop-2-enylurea?
The canonical SMILES for 1-[(4-ethoxyphenyl)methyl]-3-prop-2-enylurea is C=CCNC(=O)NCc1ccc(OCC)cc1.
What is the InChIKey of 1-[(4-ethoxyphenyl)methyl]-3-prop-2-enylurea?
The InChIKey is DDDGBEPODDRRRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-3-9-14-13(16)15-10-11-5-7-12(8-6-11)17-4-2/h3,5-8H,1,4,9-10H2,2H3,(H2,14,15,16).
What are the key properties of 1-[(4-ethoxyphenyl)methyl]-3-prop-2-enylurea?
1-[(4-ethoxyphenyl)methyl]-3-prop-2-enylurea has a molecular weight of 234.30 g/mol, XLogP of 2.07, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethoxyphenyl)methyl]-3-prop-2-enylurea is sourced from PubChem (CID 108884465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).