ethanimidoyl 4-(methylcarbamoyl)benzenecarboximidate

C11H13N3O2 — CID 171841669

IUPACethanimidoyl 4-(methylcarbamoyl)benzenecarboximidate
SMILES[H]/N=C(\O/C(C)=N/[H])c1ccc(C(=O)NC)cc1
InChIInChI=1S/C11H13N3O2/c1-7(12)16-10(13)8-3-5-9(6-4-8)11(15)14-2/h3-6,12-13H,1-2H3,(H,14,15)/b12-7+,13-10-
InChIKeyIWORRVSKEYTPND-JRYRHXBOSA-N
MW219.24 g/mol
LogP1.39
Rot. Bonds2

About ethanimidoyl 4-(methylcarbamoyl)benzenecarboximidate

ethanimidoyl 4-(methylcarbamoyl)benzenecarboximidate (PubChem CID 171841669) has the molecular formula C11H13N3O2 and a molecular weight of 219.24 g/mol. Its IUPAC name is ethanimidoyl 4-(methylcarbamoyl)benzenecarboximidate.

Molecular Properties

Compound Nameethanimidoyl 4-(methylcarbamoyl)benzenecarboximidate
PubChem CID171841669
Molecular FormulaC11H13N3O2
Molecular Weight219.24 g/mol
Exact Mass219.10
IUPAC Nameethanimidoyl 4-(methylcarbamoyl)benzenecarboximidate
SMILES[H]/N=C(\O/C(C)=N/[H])c1ccc(C(=O)NC)cc1
InChIInChI=1S/C11H13N3O2/c1-7(12)16-10(13)8-3-5-9(6-4-8)11(15)14-2/h3-6,12-13H,1-2H3,(H,14,15)/b12-7+,13-10-
InChIKeyIWORRVSKEYTPND-JRYRHXBOSA-N
XLogP1.39
TPSA86.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethanimidoyl benzenecarboximidate
CID 130459009
N-methyl-4-prop-1-ynylbenzamide
CID 126551972
ethanimidoyl 4-[2-[2-[2-[[(Z)-octadec-9-enoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]benzenecarboximidate
CID 171841525
1-N,4-N-dimethylbenzene-1,4-dicarboxamide;dimethyl benzene-1,4-dicarboxylate
CID 158994697
4-hydrazinyl-N-methylbenzamide
CID 20649402
4-ethynyl-N-methylbenzamide
CID 14596430
ethyl 4-(methylcarbamoyl)benzoate
CID 125143185
[4-(methylcarbamoyl)phenyl] carbamate
CID 20789580
4-(4-aminophenyl)-N-methylbenzamide
CID 91665695
ethane;4-ethynyl-N-methylbenzamide
CID 178156727
4-(3-cyanoprop-1-ynyl)-N-methylbenzamide
CID 170475275
4-(4-aminophenoxy)-N-methylbenzamide
CID 131636828

Frequently Asked Questions

What is the IUPAC name of ethanimidoyl 4-(methylcarbamoyl)benzenecarboximidate?
The IUPAC name of ethanimidoyl 4-(methylcarbamoyl)benzenecarboximidate (CID 171841669) is ethanimidoyl 4-(methylcarbamoyl)benzenecarboximidate.
What is the SMILES notation for ethanimidoyl 4-(methylcarbamoyl)benzenecarboximidate?
The canonical SMILES for ethanimidoyl 4-(methylcarbamoyl)benzenecarboximidate is [H]/N=C(\O/C(C)=N/[H])c1ccc(C(=O)NC)cc1.
What is the InChIKey of ethanimidoyl 4-(methylcarbamoyl)benzenecarboximidate?
The InChIKey is IWORRVSKEYTPND-JRYRHXBOSA-N. The full InChI is InChI=1S/C11H13N3O2/c1-7(12)16-10(13)8-3-5-9(6-4-8)11(15)14-2/h3-6,12-13H,1-2H3,(H,14,15)/b12-7+,13-10-.
What are the key properties of ethanimidoyl 4-(methylcarbamoyl)benzenecarboximidate?
ethanimidoyl 4-(methylcarbamoyl)benzenecarboximidate has a molecular weight of 219.24 g/mol, XLogP of 1.39, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethanimidoyl 4-(methylcarbamoyl)benzenecarboximidate is sourced from PubChem (CID 171841669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).