1-ethenyl-1-(methyliminomethyl)-3-(4-prop-2-ynoxyphenyl)urea

C14H15N3O2 — CID 144819633

IUPAC1-ethenyl-1-(methyliminomethyl)-3-(4-prop-2-ynoxyphenyl)urea
SMILESC#CCOc1ccc(NC(=O)N(C=C)/C=N/C)cc1
InChIInChI=1S/C14H15N3O2/c1-4-10-19-13-8-6-12(7-9-13)16-14(18)17(5-2)11-15-3/h1,5-9,11H,2,10H2,3H3,(H,16,18)/b15-11+
InChIKeySFYDVEYVXPIDIR-RVDMUPIBSA-N
MW257.29 g/mol
LogP2.33
Rot. Bonds5

About 1-ethenyl-1-(methyliminomethyl)-3-(4-prop-2-ynoxyphenyl)urea

1-ethenyl-1-(methyliminomethyl)-3-(4-prop-2-ynoxyphenyl)urea (PubChem CID 144819633) has the molecular formula C14H15N3O2 and a molecular weight of 257.29 g/mol. Its IUPAC name is 1-ethenyl-1-(methyliminomethyl)-3-(4-prop-2-ynoxyphenyl)urea.

Molecular Properties

Compound Name1-ethenyl-1-(methyliminomethyl)-3-(4-prop-2-ynoxyphenyl)urea
PubChem CID144819633
Molecular FormulaC14H15N3O2
Molecular Weight257.29 g/mol
Exact Mass257.12
IUPAC Name1-ethenyl-1-(methyliminomethyl)-3-(4-prop-2-ynoxyphenyl)urea
SMILESC#CCOc1ccc(NC(=O)N(C=C)/C=N/C)cc1
InChIInChI=1S/C14H15N3O2/c1-4-10-19-13-8-6-12(7-9-13)16-14(18)17(5-2)11-15-3/h1,5-9,11H,2,10H2,3H3,(H,16,18)/b15-11+
InChIKeySFYDVEYVXPIDIR-RVDMUPIBSA-N
XLogP2.33
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-4-oxo-4-(4-prop-2-ynoxyanilino)but-2-enoic acid
CID 174335661
1,1-dimethyl-3-[4-(3-prop-2-ynoxyphenoxy)phenyl]urea
CID 20507025
1-(2-cyclopropyl-2-hydroxyethyl)-1-methyl-3-(4-prop-2-ynoxyphenyl)urea
CID 71860767
N-(4-methoxyphenyl)-N'-[(4-prop-2-ynoxyphenyl)methylideneamino]propanediamide
CID 3979291
N-(4-fluorophenyl)-N'-[(4-prop-2-ynoxyphenyl)methylideneamino]propanediamide
CID 5004330
N-(4-methylphenyl)-N'-[(4-prop-2-ynoxyphenyl)methylideneamino]propanediamide
CID 3932506
N-(4-prop-2-ynoxyphenyl)formamide
CID 130718440
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-methyl-3-(4-prop-2-ynoxyphenyl)urea
CID 71981543
benzene;1,1-dimethyl-3-[4-(prop-2-ynoxymethoxy)phenyl]urea;hexane
CID 88791171
1-(4-hydroxy-3-methylbutan-2-yl)-3-(4-prop-2-ynoxyphenyl)urea
CID 111453545
1-(3-hydroxypropyl)-3-(4-prop-2-ynoxyphenyl)urea
CID 111109521
1-hydroxy-N-(4-prop-2-ynoxyphenyl)cyclopentane-1-carboxamide
CID 111109306

Frequently Asked Questions

What is the IUPAC name of 1-ethenyl-1-(methyliminomethyl)-3-(4-prop-2-ynoxyphenyl)urea?
The IUPAC name of 1-ethenyl-1-(methyliminomethyl)-3-(4-prop-2-ynoxyphenyl)urea (CID 144819633) is 1-ethenyl-1-(methyliminomethyl)-3-(4-prop-2-ynoxyphenyl)urea.
What is the SMILES notation for 1-ethenyl-1-(methyliminomethyl)-3-(4-prop-2-ynoxyphenyl)urea?
The canonical SMILES for 1-ethenyl-1-(methyliminomethyl)-3-(4-prop-2-ynoxyphenyl)urea is C#CCOc1ccc(NC(=O)N(C=C)/C=N/C)cc1.
What is the InChIKey of 1-ethenyl-1-(methyliminomethyl)-3-(4-prop-2-ynoxyphenyl)urea?
The InChIKey is SFYDVEYVXPIDIR-RVDMUPIBSA-N. The full InChI is InChI=1S/C14H15N3O2/c1-4-10-19-13-8-6-12(7-9-13)16-14(18)17(5-2)11-15-3/h1,5-9,11H,2,10H2,3H3,(H,16,18)/b15-11+.
What are the key properties of 1-ethenyl-1-(methyliminomethyl)-3-(4-prop-2-ynoxyphenyl)urea?
1-ethenyl-1-(methyliminomethyl)-3-(4-prop-2-ynoxyphenyl)urea has a molecular weight of 257.29 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenyl-1-(methyliminomethyl)-3-(4-prop-2-ynoxyphenyl)urea is sourced from PubChem (CID 144819633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).