4-[(E)-4-imino-1-oxopent-2-en-2-yl]oxy-3-methyl-N-propylbenzamide

C16H20N2O3 — CID 138494436

IUPAC4-[(E)-4-imino-1-oxopent-2-en-2-yl]oxy-3-methyl-N-propylbenzamide
SMILES[H]/N=C(C)/C=C(\C=O)Oc1ccc(C(=O)NCCC)cc1C
InChIInChI=1S/C16H20N2O3/c1-4-7-18-16(20)13-5-6-15(11(2)8-13)21-14(10-19)9-12(3)17/h5-6,8-10,17H,4,7H2,1-3H3,(H,18,20)/b14-9+,17-12+
InChIKeyMMURRRSLHGJTOD-IXWHYPBZSA-N
MW288.35 g/mol
LogP2.64
Rot. Bonds7

About 4-[(E)-4-imino-1-oxopent-2-en-2-yl]oxy-3-methyl-N-propylbenzamide

4-[(E)-4-imino-1-oxopent-2-en-2-yl]oxy-3-methyl-N-propylbenzamide (PubChem CID 138494436) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 4-[(E)-4-imino-1-oxopent-2-en-2-yl]oxy-3-methyl-N-propylbenzamide.

Molecular Properties

Compound Name4-[(E)-4-imino-1-oxopent-2-en-2-yl]oxy-3-methyl-N-propylbenzamide
PubChem CID138494436
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name4-[(E)-4-imino-1-oxopent-2-en-2-yl]oxy-3-methyl-N-propylbenzamide
SMILES[H]/N=C(C)/C=C(\C=O)Oc1ccc(C(=O)NCCC)cc1C
InChIInChI=1S/C16H20N2O3/c1-4-7-18-16(20)13-5-6-15(11(2)8-13)21-14(10-19)9-12(3)17/h5-6,8-10,17H,4,7H2,1-3H3,(H,18,20)/b14-9+,17-12+
InChIKeyMMURRRSLHGJTOD-IXWHYPBZSA-N
XLogP2.64
TPSA79.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', '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)-1-amino-4-imino-1-oxopent-2-en-2-yl]oxy-N-ethyl-3-methylbenzamide
CID 138494387
N-(2-acetamidoethyl)-4-ethoxy-3-methylbenzamide
CID 110762173
3-amino-4-(2-methylprop-2-enoxy)-N-propylbenzamide
CID 82070436
2-[5-(3-chlorophenyl)-1-formylpyrrolidin-2-yl]-2-methylpropanenitrile;4-[(E)-4-imino-1-oxopent-2-en-2-yl]oxy-3-methyl-N-propan-2-ylbenzamide;methanamine
CID 145446707
3-tert-butyl-4-methoxy-N-propylbenzamide
CID 110761278
3-acetamido-4-methoxy-N-propylbenzamide
CID 110764204
4-amino-3-methoxy-N-propylbenzamide
CID 67095444
4-(2,2-dicyanoethenylamino)-3-methyl-N-propylbenzamide
CID 168542026
3,4-diethoxy-N-[2-(propylamino)ethyl]benzamide
CID 62658818
4-amino-3-propoxy-N-propylbenzamide
CID 82069804
2-methoxy-5-(propylcarbamoyl)benzenesulfonyl chloride
CID 65368631
4-azido-3-methyl-N-propylbenzamide
CID 150918172

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-4-imino-1-oxopent-2-en-2-yl]oxy-3-methyl-N-propylbenzamide?
The IUPAC name of 4-[(E)-4-imino-1-oxopent-2-en-2-yl]oxy-3-methyl-N-propylbenzamide (CID 138494436) is 4-[(E)-4-imino-1-oxopent-2-en-2-yl]oxy-3-methyl-N-propylbenzamide.
What is the SMILES notation for 4-[(E)-4-imino-1-oxopent-2-en-2-yl]oxy-3-methyl-N-propylbenzamide?
The canonical SMILES for 4-[(E)-4-imino-1-oxopent-2-en-2-yl]oxy-3-methyl-N-propylbenzamide is [H]/N=C(C)/C=C(\C=O)Oc1ccc(C(=O)NCCC)cc1C.
What is the InChIKey of 4-[(E)-4-imino-1-oxopent-2-en-2-yl]oxy-3-methyl-N-propylbenzamide?
The InChIKey is MMURRRSLHGJTOD-IXWHYPBZSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-4-7-18-16(20)13-5-6-15(11(2)8-13)21-14(10-19)9-12(3)17/h5-6,8-10,17H,4,7H2,1-3H3,(H,18,20)/b14-9+,17-12+.
What are the key properties of 4-[(E)-4-imino-1-oxopent-2-en-2-yl]oxy-3-methyl-N-propylbenzamide?
4-[(E)-4-imino-1-oxopent-2-en-2-yl]oxy-3-methyl-N-propylbenzamide has a molecular weight of 288.35 g/mol, XLogP of 2.64, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-4-imino-1-oxopent-2-en-2-yl]oxy-3-methyl-N-propylbenzamide is sourced from PubChem (CID 138494436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).