prop-2-enyl 3-[[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]carbamoylamino]propanoate

C15H19N3O4 — CID 173391880

IUPACprop-2-enyl 3-[[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]carbamoylamino]propanoate
SMILESC=CCOC(=O)CCNC(=O)Nc1ccc(C(C)=NO)cc1
InChIInChI=1S/C15H19N3O4/c1-3-10-22-14(19)8-9-16-15(20)17-13-6-4-12(5-7-13)11(2)18-21/h3-7,21H,1,8-10H2,2H3,(H2,16,17,20)
InChIKeyJQMBGRLKFWSTIQ-UHFFFAOYSA-N
MW305.33 g/mol
LogP2.13
Rot. Bonds7

About prop-2-enyl 3-[[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]carbamoylamino]propanoate

prop-2-enyl 3-[[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]carbamoylamino]propanoate (PubChem CID 173391880) has the molecular formula C15H19N3O4 and a molecular weight of 305.33 g/mol. Its IUPAC name is prop-2-enyl 3-[[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]carbamoylamino]propanoate.

Molecular Properties

Compound Nameprop-2-enyl 3-[[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]carbamoylamino]propanoate
PubChem CID173391880
Molecular FormulaC15H19N3O4
Molecular Weight305.33 g/mol
Exact Mass305.14
IUPAC Nameprop-2-enyl 3-[[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]carbamoylamino]propanoate
SMILESC=CCOC(=O)CCNC(=O)Nc1ccc(C(C)=NO)cc1
InChIInChI=1S/C15H19N3O4/c1-3-10-22-14(19)8-9-16-15(20)17-13-6-4-12(5-7-13)11(2)18-21/h3-7,21H,1,8-10H2,2H3,(H2,16,17,20)
InChIKeyJQMBGRLKFWSTIQ-UHFFFAOYSA-N
XLogP2.13
TPSA100.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 52.13
H-Bond Donors ≤ 53
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

tert-butyl 2-[[4-[(Z)-C-methyl-N-prop-2-enoxycarbonimidoyl]phenyl]carbamoylamino]acetate
CID 22154872
1-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-3-phenylurea
CID 24707277
ethyl 4-[(4-acetylphenyl)carbamoylamino]butanoate
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4-(3-oxobutylcarbamoylamino)benzoic acid
CID 108894964
ethyl 2-[[4-[N-[(E)-but-2-enoxy]-C-methylcarbonimidoyl]phenyl]carbamoylamino]acetate
CID 173391870
prop-2-enyl 3-[[4-(iodomethyl)benzoyl]amino]propanoate
CID 10571373
methyl 3-[(4-bromophenyl)carbamoylamino]propanoate
CID 47361141
2-methoxyethyl 3-(phenylcarbamoylamino)propanoate
CID 42242981
N-prop-2-enyl-4-(propylcarbamoylamino)benzamide
CID 47265151
ethyl 4-(prop-2-enylcarbamoylamino)benzoate
CID 47146341
4-hydroxy-N-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]benzamide
CID 24707724
N-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-3,4-dimethylbenzamide
CID 43185491

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 3-[[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]carbamoylamino]propanoate?
The IUPAC name of prop-2-enyl 3-[[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]carbamoylamino]propanoate (CID 173391880) is prop-2-enyl 3-[[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]carbamoylamino]propanoate.
What is the SMILES notation for prop-2-enyl 3-[[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]carbamoylamino]propanoate?
The canonical SMILES for prop-2-enyl 3-[[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]carbamoylamino]propanoate is C=CCOC(=O)CCNC(=O)Nc1ccc(C(C)=NO)cc1.
What is the InChIKey of prop-2-enyl 3-[[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]carbamoylamino]propanoate?
The InChIKey is JQMBGRLKFWSTIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O4/c1-3-10-22-14(19)8-9-16-15(20)17-13-6-4-12(5-7-13)11(2)18-21/h3-7,21H,1,8-10H2,2H3,(H2,16,17,20).
What are the key properties of prop-2-enyl 3-[[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]carbamoylamino]propanoate?
prop-2-enyl 3-[[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]carbamoylamino]propanoate has a molecular weight of 305.33 g/mol, XLogP of 2.13, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 3-[[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]carbamoylamino]propanoate is sourced from PubChem (CID 173391880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).