ethyl 2-[[4-(hydroxyiminomethyl)phenyl]carbamoyl-prop-2-enylamino]acetate

C15H19N3O4 — CID 88615020

IUPACethyl 2-[[4-(hydroxyiminomethyl)phenyl]carbamoyl-prop-2-enylamino]acetate
SMILESC=CCN(CC(=O)OCC)C(=O)Nc1ccc(C=NO)cc1
InChIInChI=1S/C15H19N3O4/c1-3-9-18(11-14(19)22-4-2)15(20)17-13-7-5-12(6-8-13)10-16-21/h3,5-8,10,21H,1,4,9,11H2,2H3,(H,17,20)
InChIKeyLMKPTGLFUXXUHU-UHFFFAOYSA-N
MW305.33 g/mol
LogP2.08
Rot. Bonds7

About ethyl 2-[[4-(hydroxyiminomethyl)phenyl]carbamoyl-prop-2-enylamino]acetate

ethyl 2-[[4-(hydroxyiminomethyl)phenyl]carbamoyl-prop-2-enylamino]acetate (PubChem CID 88615020) has the molecular formula C15H19N3O4 and a molecular weight of 305.33 g/mol. Its IUPAC name is ethyl 2-[[4-(hydroxyiminomethyl)phenyl]carbamoyl-prop-2-enylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[4-(hydroxyiminomethyl)phenyl]carbamoyl-prop-2-enylamino]acetate
PubChem CID88615020
Molecular FormulaC15H19N3O4
Molecular Weight305.33 g/mol
Exact Mass305.14
IUPAC Nameethyl 2-[[4-(hydroxyiminomethyl)phenyl]carbamoyl-prop-2-enylamino]acetate
SMILESC=CCN(CC(=O)OCC)C(=O)Nc1ccc(C=NO)cc1
InChIInChI=1S/C15H19N3O4/c1-3-9-18(11-14(19)22-4-2)15(20)17-13-7-5-12(6-8-13)10-16-21/h3,5-8,10,21H,1,4,9,11H2,2H3,(H,17,20)
InChIKeyLMKPTGLFUXXUHU-UHFFFAOYSA-N
XLogP2.08
TPSA91.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(4-chlorophenyl)carbamoyl-ethylamino]acetate
CID 54900426
2-[[4-(dimethylamino)phenyl]carbamoyl-prop-2-enylamino]acetic acid
CID 79277046
ethyl 2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-prop-2-enylamino]acetate
CID 115538904
3-[4-[[4-[bis(prop-2-enyl)carbamoylamino]phenyl]methyl]phenyl]-1,1-bis(prop-2-enyl)urea
CID 4614522
ethyl 2-[cyclopentylcarbamoyl(prop-2-enyl)amino]acetate
CID 113331353
ethyl 2-[(4-hydroxy-2-methylbenzoyl)-prop-2-enylamino]acetate
CID 103874553
ethyl 2-[1,2-oxazole-3-carbonyl(prop-2-enyl)amino]acetate
CID 79001277
ethyl 2-[[(E)-3-phenylprop-2-enoyl]-prop-2-enylamino]acetate
CID 78978456
[4-(hydroxyiminomethyl)phenyl]urea
CID 88614645
ethyl 2-[prop-2-enyl(thiophene-3-carbonyl)amino]acetate
CID 78978395
ethyl 2-[(1,5-dimethylpyrrole-2-carbonyl)-prop-2-enylamino]acetate
CID 113331339
ethyl 2-[(4-fluorophenyl)carbamoyl-methylamino]acetate
CID 47981222

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(hydroxyiminomethyl)phenyl]carbamoyl-prop-2-enylamino]acetate?
The IUPAC name of ethyl 2-[[4-(hydroxyiminomethyl)phenyl]carbamoyl-prop-2-enylamino]acetate (CID 88615020) is ethyl 2-[[4-(hydroxyiminomethyl)phenyl]carbamoyl-prop-2-enylamino]acetate.
What is the SMILES notation for ethyl 2-[[4-(hydroxyiminomethyl)phenyl]carbamoyl-prop-2-enylamino]acetate?
The canonical SMILES for ethyl 2-[[4-(hydroxyiminomethyl)phenyl]carbamoyl-prop-2-enylamino]acetate is C=CCN(CC(=O)OCC)C(=O)Nc1ccc(C=NO)cc1.
What is the InChIKey of ethyl 2-[[4-(hydroxyiminomethyl)phenyl]carbamoyl-prop-2-enylamino]acetate?
The InChIKey is LMKPTGLFUXXUHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O4/c1-3-9-18(11-14(19)22-4-2)15(20)17-13-7-5-12(6-8-13)10-16-21/h3,5-8,10,21H,1,4,9,11H2,2H3,(H,17,20).
What are the key properties of ethyl 2-[[4-(hydroxyiminomethyl)phenyl]carbamoyl-prop-2-enylamino]acetate?
ethyl 2-[[4-(hydroxyiminomethyl)phenyl]carbamoyl-prop-2-enylamino]acetate has a molecular weight of 305.33 g/mol, XLogP of 2.08, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(hydroxyiminomethyl)phenyl]carbamoyl-prop-2-enylamino]acetate is sourced from PubChem (CID 88615020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).