methyl 3-[2-amino-4-(ethylcarbamoyl)anilino]propanoate

C13H19N3O3 — CID 82999985

IUPACmethyl 3-[2-amino-4-(ethylcarbamoyl)anilino]propanoate
SMILESCCNC(=O)c1ccc(NCCC(=O)OC)c(N)c1
InChIInChI=1S/C13H19N3O3/c1-3-15-13(18)9-4-5-11(10(14)8-9)16-7-6-12(17)19-2/h4-5,8,16H,3,6-7,14H2,1-2H3,(H,15,18)
InChIKeyRVGTWZQTCJKDLL-UHFFFAOYSA-N
MW265.31 g/mol
LogP0.99
Rot. Bonds6

About methyl 3-[2-amino-4-(ethylcarbamoyl)anilino]propanoate

methyl 3-[2-amino-4-(ethylcarbamoyl)anilino]propanoate (PubChem CID 82999985) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is methyl 3-[2-amino-4-(ethylcarbamoyl)anilino]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-amino-4-(ethylcarbamoyl)anilino]propanoate
PubChem CID82999985
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Namemethyl 3-[2-amino-4-(ethylcarbamoyl)anilino]propanoate
SMILESCCNC(=O)c1ccc(NCCC(=O)OC)c(N)c1
InChIInChI=1S/C13H19N3O3/c1-3-15-13(18)9-4-5-11(10(14)8-9)16-7-6-12(17)19-2/h4-5,8,16H,3,6-7,14H2,1-2H3,(H,15,18)
InChIKeyRVGTWZQTCJKDLL-UHFFFAOYSA-N
XLogP0.99
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-ethyl-4-(pentylamino)benzamide
CID 82999753
acetic acid;methyl 3-[[3-amino-4-(3-aminopropylamino)benzoyl]amino]propanoate;hydrochloride
CID 67805972
3-amino-4-[3-(dimethylamino)propylamino]-N-ethylbenzamide
CID 83000191
3-amino-N-ethyl-4-(5-methylhexylamino)benzamide
CID 82999486
3-amino-N-ethyl-4-[3-[methyl(propan-2-yl)amino]propylamino]benzamide
CID 106036691
3-amino-N-ethyl-4-[2-(3-methylbutoxy)ethylamino]benzamide
CID 82990131
methyl 3-[(3-amino-4-methylbenzoyl)amino]propanoate
CID 43665854
3-amino-N-ethyl-4-(3-methylbut-2-enylamino)benzamide
CID 114155053
3-amino-N-ethyl-4-[(5-ethylthiophen-2-yl)methylamino]benzamide
CID 106007399
4-amino-N-ethyl-3-(3-methoxypropylamino)benzamide
CID 63360956
3-amino-N-ethyl-4-(2-thiomorpholin-4-ylethylamino)benzamide
CID 106324843
3-amino-N-ethyl-4-[[1-(hydroxymethyl)cyclopentyl]methylamino]benzamide
CID 82990696

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-amino-4-(ethylcarbamoyl)anilino]propanoate?
The IUPAC name of methyl 3-[2-amino-4-(ethylcarbamoyl)anilino]propanoate (CID 82999985) is methyl 3-[2-amino-4-(ethylcarbamoyl)anilino]propanoate.
What is the SMILES notation for methyl 3-[2-amino-4-(ethylcarbamoyl)anilino]propanoate?
The canonical SMILES for methyl 3-[2-amino-4-(ethylcarbamoyl)anilino]propanoate is CCNC(=O)c1ccc(NCCC(=O)OC)c(N)c1.
What is the InChIKey of methyl 3-[2-amino-4-(ethylcarbamoyl)anilino]propanoate?
The InChIKey is RVGTWZQTCJKDLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-3-15-13(18)9-4-5-11(10(14)8-9)16-7-6-12(17)19-2/h4-5,8,16H,3,6-7,14H2,1-2H3,(H,15,18).
What are the key properties of methyl 3-[2-amino-4-(ethylcarbamoyl)anilino]propanoate?
methyl 3-[2-amino-4-(ethylcarbamoyl)anilino]propanoate has a molecular weight of 265.31 g/mol, XLogP of 0.99, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-amino-4-(ethylcarbamoyl)anilino]propanoate is sourced from PubChem (CID 82999985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).