2-amino-N-methyl-N-[(E)-4-oxopentan-2-ylideneamino]benzamide

C13H17N3O2 — CID 12606534

IUPAC2-amino-N-methyl-N-[(E)-4-oxopentan-2-ylideneamino]benzamide
SMILESCC(=O)C/C(C)=N/N(C)C(=O)c1ccccc1N
InChIInChI=1S/C13H17N3O2/c1-9(8-10(2)17)15-16(3)13(18)11-6-4-5-7-12(11)14/h4-7H,8,14H2,1-3H3/b15-9+
InChIKeyDEQKAKKAJUMQED-OQLLNIDSSA-N
MW247.30 g/mol
LogP1.70
Rot. Bonds4

About 2-amino-N-methyl-N-[(E)-4-oxopentan-2-ylideneamino]benzamide

2-amino-N-methyl-N-[(E)-4-oxopentan-2-ylideneamino]benzamide (PubChem CID 12606534) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 2-amino-N-methyl-N-[(E)-4-oxopentan-2-ylideneamino]benzamide.

Molecular Properties

Compound Name2-amino-N-methyl-N-[(E)-4-oxopentan-2-ylideneamino]benzamide
PubChem CID12606534
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name2-amino-N-methyl-N-[(E)-4-oxopentan-2-ylideneamino]benzamide
SMILESCC(=O)C/C(C)=N/N(C)C(=O)c1ccccc1N
InChIInChI=1S/C13H17N3O2/c1-9(8-10(2)17)15-16(3)13(18)11-6-4-5-7-12(11)14/h4-7H,8,14H2,1-3H3/b15-9+
InChIKeyDEQKAKKAJUMQED-OQLLNIDSSA-N
XLogP1.70
TPSA75.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 12819851
2-amino-N-tert-butyl-N-ethylbenzamide
CID 15894058
2-amino-N-(3-methoxypropyl)-N-methylbenzamide
CID 62983937
2-amino-N-(2,6-difluorophenyl)-N-methylbenzamide
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CID 43274061

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-methyl-N-[(E)-4-oxopentan-2-ylideneamino]benzamide?
The IUPAC name of 2-amino-N-methyl-N-[(E)-4-oxopentan-2-ylideneamino]benzamide (CID 12606534) is 2-amino-N-methyl-N-[(E)-4-oxopentan-2-ylideneamino]benzamide.
What is the SMILES notation for 2-amino-N-methyl-N-[(E)-4-oxopentan-2-ylideneamino]benzamide?
The canonical SMILES for 2-amino-N-methyl-N-[(E)-4-oxopentan-2-ylideneamino]benzamide is CC(=O)C/C(C)=N/N(C)C(=O)c1ccccc1N.
What is the InChIKey of 2-amino-N-methyl-N-[(E)-4-oxopentan-2-ylideneamino]benzamide?
The InChIKey is DEQKAKKAJUMQED-OQLLNIDSSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-9(8-10(2)17)15-16(3)13(18)11-6-4-5-7-12(11)14/h4-7H,8,14H2,1-3H3/b15-9+.
What are the key properties of 2-amino-N-methyl-N-[(E)-4-oxopentan-2-ylideneamino]benzamide?
2-amino-N-methyl-N-[(E)-4-oxopentan-2-ylideneamino]benzamide has a molecular weight of 247.30 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-methyl-N-[(E)-4-oxopentan-2-ylideneamino]benzamide is sourced from PubChem (CID 12606534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).