3-amino-N-(2-amino-2-oxoethyl)-N-ethyl-2-methylbenzamide

C12H17N3O2 — CID 103100884

IUPAC3-amino-N-(2-amino-2-oxoethyl)-N-ethyl-2-methylbenzamide
SMILESCCN(CC(N)=O)C(=O)c1cccc(N)c1C
InChIInChI=1S/C12H17N3O2/c1-3-15(7-11(14)16)12(17)9-5-4-6-10(13)8(9)2/h4-6H,3,7,13H2,1-2H3,(H2,14,16)
InChIKeyLYSHVNABFDUUKH-UHFFFAOYSA-N
MW235.29 g/mol
LogP0.52
Rot. Bonds4

About 3-amino-N-(2-amino-2-oxoethyl)-N-ethyl-2-methylbenzamide

3-amino-N-(2-amino-2-oxoethyl)-N-ethyl-2-methylbenzamide (PubChem CID 103100884) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 3-amino-N-(2-amino-2-oxoethyl)-N-ethyl-2-methylbenzamide.

Molecular Properties

Compound Name3-amino-N-(2-amino-2-oxoethyl)-N-ethyl-2-methylbenzamide
PubChem CID103100884
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name3-amino-N-(2-amino-2-oxoethyl)-N-ethyl-2-methylbenzamide
SMILESCCN(CC(N)=O)C(=O)c1cccc(N)c1C
InChIInChI=1S/C12H17N3O2/c1-3-15(7-11(14)16)12(17)9-5-4-6-10(13)8(9)2/h4-6H,3,7,13H2,1-2H3,(H2,14,16)
InChIKeyLYSHVNABFDUUKH-UHFFFAOYSA-N
XLogP0.52
TPSA89.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-amino-2-oxoethyl)-3-(3-aminoprop-1-ynyl)-N-ethyl-2-methylbenzamide
CID 103103874
N-(2-amino-2-oxoethyl)-N-ethyl-2,3-difluorobenzamide
CID 103101747
N-(2-amino-2-hydroxyiminoethyl)-N-ethyl-2,3-dimethylbenzamide
CID 76928775
N-(2-amino-2-oxoethyl)-N-ethyl-3-(4-hydroxybut-1-ynyl)-2-methylbenzamide
CID 103103851
N-(2-amino-2-oxoethyl)-2-bromo-N-ethylbenzamide
CID 103102660
N-[(2Z)-2-amino-2-hydroxyiminoethyl]-3-chloro-N-ethyl-2-methylbenzamide
CID 107099465
3-amino-N-[3-(diethylamino)-3-oxopropyl]-2-methylbenzamide
CID 61102386
3-amino-N-(2-amino-2-oxoethyl)-N-ethylthiophene-2-carboxamide
CID 103100919
2-[ethyl-(3-fluoro-2-methylbenzoyl)amino]acetic acid
CID 122107483
3-amino-N-[4-(diethylamino)phenyl]-2-methylbenzamide
CID 28723308
2-(3-amino-N-(2-amino-2-oxoethyl)-2-methylanilino)acetamide
CID 63061902
3-amino-N-[2-(dimethylamino)-2-oxoethyl]-N-(2-methoxyethyl)-2-methylbenzamide
CID 61106039

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(2-amino-2-oxoethyl)-N-ethyl-2-methylbenzamide?
The IUPAC name of 3-amino-N-(2-amino-2-oxoethyl)-N-ethyl-2-methylbenzamide (CID 103100884) is 3-amino-N-(2-amino-2-oxoethyl)-N-ethyl-2-methylbenzamide.
What is the SMILES notation for 3-amino-N-(2-amino-2-oxoethyl)-N-ethyl-2-methylbenzamide?
The canonical SMILES for 3-amino-N-(2-amino-2-oxoethyl)-N-ethyl-2-methylbenzamide is CCN(CC(N)=O)C(=O)c1cccc(N)c1C.
What is the InChIKey of 3-amino-N-(2-amino-2-oxoethyl)-N-ethyl-2-methylbenzamide?
The InChIKey is LYSHVNABFDUUKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-3-15(7-11(14)16)12(17)9-5-4-6-10(13)8(9)2/h4-6H,3,7,13H2,1-2H3,(H2,14,16).
What are the key properties of 3-amino-N-(2-amino-2-oxoethyl)-N-ethyl-2-methylbenzamide?
3-amino-N-(2-amino-2-oxoethyl)-N-ethyl-2-methylbenzamide has a molecular weight of 235.29 g/mol, XLogP of 0.52, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(2-amino-2-oxoethyl)-N-ethyl-2-methylbenzamide is sourced from PubChem (CID 103100884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).