2-[2-amino-5-(ethylcarbamoyl)-N-methylanilino]acetic acid

C12H17N3O3 — CID 55188575

IUPAC2-[2-amino-5-(ethylcarbamoyl)-N-methylanilino]acetic acid
SMILESCCNC(=O)c1ccc(N)c(N(C)CC(=O)O)c1
InChIInChI=1S/C12H17N3O3/c1-3-14-12(18)8-4-5-9(13)10(6-8)15(2)7-11(16)17/h4-6H,3,7,13H2,1-2H3,(H,14,18)(H,16,17)
InChIKeySJBRJQJRHXQDAF-UHFFFAOYSA-N
MW251.29 g/mol
LogP0.54
Rot. Bonds5

About 2-[2-amino-5-(ethylcarbamoyl)-N-methylanilino]acetic acid

2-[2-amino-5-(ethylcarbamoyl)-N-methylanilino]acetic acid (PubChem CID 55188575) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 2-[2-amino-5-(ethylcarbamoyl)-N-methylanilino]acetic acid.

Molecular Properties

Compound Name2-[2-amino-5-(ethylcarbamoyl)-N-methylanilino]acetic acid
PubChem CID55188575
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name2-[2-amino-5-(ethylcarbamoyl)-N-methylanilino]acetic acid
SMILESCCNC(=O)c1ccc(N)c(N(C)CC(=O)O)c1
InChIInChI=1S/C12H17N3O3/c1-3-14-12(18)8-4-5-9(13)10(6-8)15(2)7-11(16)17/h4-6H,3,7,13H2,1-2H3,(H,14,18)(H,16,17)
InChIKeySJBRJQJRHXQDAF-UHFFFAOYSA-N
XLogP0.54
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3-[2-(dimethylamino)ethyl-methylamino]-N-ethylbenzamide
CID 55225782
4-amino-N-ethyl-3-[methyl(2-methylpropyl)amino]benzamide
CID 63360740
4-amino-N-ethyl-3-[methyl(3-methylbutyl)amino]benzamide
CID 55190535
4-amino-3-[2-cyanoethyl(methyl)amino]-N-ethylbenzamide
CID 55190898
4-amino-3-[butyl(ethyl)amino]-N-ethylbenzamide
CID 55190897
4-amino-N-ethyl-3-(3-fluoro-N-methylanilino)benzamide
CID 63358936
4-amino-3-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-N,N-dimethylbenzamide
CID 63360563
3-amino-N-ethyl-4-[methoxy(methyl)amino]benzamide
CID 82999693
3-amino-4-[3-(dimethylamino)propyl-methylamino]-N-ethylbenzamide
CID 83000346
4-amino-N-ethyl-3-[3-hydroxypropyl(propan-2-yl)amino]benzamide
CID 63360980
3-amino-4-[(dimethylamino)methyl]-N-ethylbenzamide
CID 82165922
3-amino-N-ethyl-4-[methyl(3-methylbutan-2-yl)amino]benzamide
CID 82999983

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-5-(ethylcarbamoyl)-N-methylanilino]acetic acid?
The IUPAC name of 2-[2-amino-5-(ethylcarbamoyl)-N-methylanilino]acetic acid (CID 55188575) is 2-[2-amino-5-(ethylcarbamoyl)-N-methylanilino]acetic acid.
What is the SMILES notation for 2-[2-amino-5-(ethylcarbamoyl)-N-methylanilino]acetic acid?
The canonical SMILES for 2-[2-amino-5-(ethylcarbamoyl)-N-methylanilino]acetic acid is CCNC(=O)c1ccc(N)c(N(C)CC(=O)O)c1.
What is the InChIKey of 2-[2-amino-5-(ethylcarbamoyl)-N-methylanilino]acetic acid?
The InChIKey is SJBRJQJRHXQDAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-3-14-12(18)8-4-5-9(13)10(6-8)15(2)7-11(16)17/h4-6H,3,7,13H2,1-2H3,(H,14,18)(H,16,17).
What are the key properties of 2-[2-amino-5-(ethylcarbamoyl)-N-methylanilino]acetic acid?
2-[2-amino-5-(ethylcarbamoyl)-N-methylanilino]acetic acid has a molecular weight of 251.29 g/mol, XLogP of 0.54, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-5-(ethylcarbamoyl)-N-methylanilino]acetic acid is sourced from PubChem (CID 55188575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).