4-[(E)-1-amino-4-imino-1-oxopent-2-en-2-yl]oxy-N-ethyl-3-methylbenzamide

C15H19N3O3 — CID 138494387

IUPAC4-[(E)-1-amino-4-imino-1-oxopent-2-en-2-yl]oxy-N-ethyl-3-methylbenzamide
SMILES[H]/N=C(C)/C=C(/Oc1ccc(C(=O)NCC)cc1C)C(N)=O
InChIInChI=1S/C15H19N3O3/c1-4-18-15(20)11-5-6-12(9(2)7-11)21-13(14(17)19)8-10(3)16/h5-8,16H,4H2,1-3H3,(H2,17,19)(H,18,20)/b13-8+,16-10+
InChIKeyCMQRWSYOTVAJGN-ZYZIJPOESA-N
MW289.34 g/mol
LogP1.53
Rot. Bonds6

About 4-[(E)-1-amino-4-imino-1-oxopent-2-en-2-yl]oxy-N-ethyl-3-methylbenzamide

4-[(E)-1-amino-4-imino-1-oxopent-2-en-2-yl]oxy-N-ethyl-3-methylbenzamide (PubChem CID 138494387) has the molecular formula C15H19N3O3 and a molecular weight of 289.34 g/mol. Its IUPAC name is 4-[(E)-1-amino-4-imino-1-oxopent-2-en-2-yl]oxy-N-ethyl-3-methylbenzamide.

Molecular Properties

Compound Name4-[(E)-1-amino-4-imino-1-oxopent-2-en-2-yl]oxy-N-ethyl-3-methylbenzamide
PubChem CID138494387
Molecular FormulaC15H19N3O3
Molecular Weight289.34 g/mol
Exact Mass289.14
IUPAC Name4-[(E)-1-amino-4-imino-1-oxopent-2-en-2-yl]oxy-N-ethyl-3-methylbenzamide
SMILES[H]/N=C(C)/C=C(/Oc1ccc(C(=O)NCC)cc1C)C(N)=O
InChIInChI=1S/C15H19N3O3/c1-4-18-15(20)11-5-6-12(9(2)7-11)21-13(14(17)19)8-10(3)16/h5-8,16H,4H2,1-3H3,(H2,17,19)(H,18,20)/b13-8+,16-10+
InChIKeyCMQRWSYOTVAJGN-ZYZIJPOESA-N
XLogP1.53
TPSA105.27 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-4-imino-1-oxopent-2-en-2-yl]oxy-3-methyl-N-propylbenzamide
CID 138494436
5-[(E)-1-amino-4-imino-1-oxopent-2-en-2-yl]oxy-6-methylpyridine-2-carboxylic acid
CID 145446668
4-[(E)-1-amino-4-imino-1-oxopent-2-en-2-yl]oxy-N-[(2R)-1-[2-[(3E,5E)-7-chloro-6-fluorohepta-1,3,5-trien-3-yl]-6-(2-cyanopropan-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]-3-methylbenzamide
CID 138494340
4-[(E)-1-amino-4-imino-1-oxopent-2-en-2-yl]oxy-N-[(2R)-1-[2-(3-chloro-5-fluorophenyl)-5-(2-cyanopropan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methylbenzamide
CID 145446734
4-chloro-N-ethyl-3-methylbenzamide
CID 18712033
4-bromo-N-ethyl-3-methylbenzamide
CID 18712023
[4-(ethylcarbamoyl)phenyl] 4-ethoxy-3-methylbenzoate
CID 86960874
3-amino-N-ethyl-4-(4-fluoro-2-methylphenoxy)benzamide
CID 82990983
N-(2-acetamidoethyl)-4-ethoxy-3-methylbenzamide
CID 110762173
3-acetamido-N-ethyl-4-methylbenzamide
CID 47211029
N-ethyl-3-methyl-4-propan-2-ylbenzamide
CID 58969990
N-ethyl-3-hydroxy-4-methoxybenzamide
CID 79600193

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-1-amino-4-imino-1-oxopent-2-en-2-yl]oxy-N-ethyl-3-methylbenzamide?
The IUPAC name of 4-[(E)-1-amino-4-imino-1-oxopent-2-en-2-yl]oxy-N-ethyl-3-methylbenzamide (CID 138494387) is 4-[(E)-1-amino-4-imino-1-oxopent-2-en-2-yl]oxy-N-ethyl-3-methylbenzamide.
What is the SMILES notation for 4-[(E)-1-amino-4-imino-1-oxopent-2-en-2-yl]oxy-N-ethyl-3-methylbenzamide?
The canonical SMILES for 4-[(E)-1-amino-4-imino-1-oxopent-2-en-2-yl]oxy-N-ethyl-3-methylbenzamide is [H]/N=C(C)/C=C(/Oc1ccc(C(=O)NCC)cc1C)C(N)=O.
What is the InChIKey of 4-[(E)-1-amino-4-imino-1-oxopent-2-en-2-yl]oxy-N-ethyl-3-methylbenzamide?
The InChIKey is CMQRWSYOTVAJGN-ZYZIJPOESA-N. The full InChI is InChI=1S/C15H19N3O3/c1-4-18-15(20)11-5-6-12(9(2)7-11)21-13(14(17)19)8-10(3)16/h5-8,16H,4H2,1-3H3,(H2,17,19)(H,18,20)/b13-8+,16-10+.
What are the key properties of 4-[(E)-1-amino-4-imino-1-oxopent-2-en-2-yl]oxy-N-ethyl-3-methylbenzamide?
4-[(E)-1-amino-4-imino-1-oxopent-2-en-2-yl]oxy-N-ethyl-3-methylbenzamide has a molecular weight of 289.34 g/mol, XLogP of 1.53, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-1-amino-4-imino-1-oxopent-2-en-2-yl]oxy-N-ethyl-3-methylbenzamide is sourced from PubChem (CID 138494387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).