methyl 3-amino-4-[(2-amino-2-oxoethyl)-ethylamino]benzoate

C12H17N3O3 — CID 103103939

IUPACmethyl 3-amino-4-[(2-amino-2-oxoethyl)-ethylamino]benzoate
SMILESCCN(CC(N)=O)c1ccc(C(=O)OC)cc1N
InChIInChI=1S/C12H17N3O3/c1-3-15(7-11(14)16)10-5-4-8(6-9(10)13)12(17)18-2/h4-6H,3,7,13H2,1-2H3,(H2,14,16)
InChIKeyBZSKWDNRKDYDCI-UHFFFAOYSA-N
MW251.29 g/mol
LogP0.37
Rot. Bonds5

About methyl 3-amino-4-[(2-amino-2-oxoethyl)-ethylamino]benzoate

methyl 3-amino-4-[(2-amino-2-oxoethyl)-ethylamino]benzoate (PubChem CID 103103939) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is methyl 3-amino-4-[(2-amino-2-oxoethyl)-ethylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-amino-4-[(2-amino-2-oxoethyl)-ethylamino]benzoate
PubChem CID103103939
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Namemethyl 3-amino-4-[(2-amino-2-oxoethyl)-ethylamino]benzoate
SMILESCCN(CC(N)=O)c1ccc(C(=O)OC)cc1N
InChIInChI=1S/C12H17N3O3/c1-3-15(7-11(14)16)10-5-4-8(6-9(10)13)12(17)18-2/h4-6H,3,7,13H2,1-2H3,(H2,14,16)
InChIKeyBZSKWDNRKDYDCI-UHFFFAOYSA-N
XLogP0.37
TPSA98.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-amino-4-[ethyl(2-ethylbutyl)amino]benzoate
CID 61437988
methyl 3-amino-4-[2-cyanopropyl(ethyl)amino]benzoate
CID 54988340
3-amino-4-[bis(2-amino-2-oxoethyl)amino]benzoic acid
CID 55154919
methyl 4-(diethylamino)-3-ethoxybenzoate
CID 168966387
methyl 4-amino-3-[cyclopropylmethyl(ethyl)amino]benzoate
CID 82796178
methyl 3-amino-4-[1-(dimethylamino)propan-2-yl-ethylamino]benzoate
CID 103190569
methyl 3-amino-4-(N-ethyl-2-methylanilino)benzoate
CID 61306524
3-amino-4-[(2-amino-2-oxoethyl)-butylamino]-N-methylbenzamide
CID 82988450
ethyl 3-amino-4-[ethyl(3-hydroxypropyl)amino]benzoate
CID 113468914
methyl 3-amino-2-[(2-amino-2-oxoethyl)-ethylamino]benzoate
CID 103103931
methyl 3-amino-4-[3,3-dimethylbutan-2-yl(methyl)amino]benzoate
CID 55009573
3-amino-4-[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]benzoic acid
CID 55003908

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-[(2-amino-2-oxoethyl)-ethylamino]benzoate?
The IUPAC name of methyl 3-amino-4-[(2-amino-2-oxoethyl)-ethylamino]benzoate (CID 103103939) is methyl 3-amino-4-[(2-amino-2-oxoethyl)-ethylamino]benzoate.
What is the SMILES notation for methyl 3-amino-4-[(2-amino-2-oxoethyl)-ethylamino]benzoate?
The canonical SMILES for methyl 3-amino-4-[(2-amino-2-oxoethyl)-ethylamino]benzoate is CCN(CC(N)=O)c1ccc(C(=O)OC)cc1N.
What is the InChIKey of methyl 3-amino-4-[(2-amino-2-oxoethyl)-ethylamino]benzoate?
The InChIKey is BZSKWDNRKDYDCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-3-15(7-11(14)16)10-5-4-8(6-9(10)13)12(17)18-2/h4-6H,3,7,13H2,1-2H3,(H2,14,16).
What are the key properties of methyl 3-amino-4-[(2-amino-2-oxoethyl)-ethylamino]benzoate?
methyl 3-amino-4-[(2-amino-2-oxoethyl)-ethylamino]benzoate has a molecular weight of 251.29 g/mol, XLogP of 0.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-[(2-amino-2-oxoethyl)-ethylamino]benzoate is sourced from PubChem (CID 103103939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).