methyl 4-amino-3-(2-methoxyethylcarbamoyl)benzoate

C12H16N2O4 — CID 89026105

IUPACmethyl 4-amino-3-(2-methoxyethylcarbamoyl)benzoate
SMILESCOCCNC(=O)c1cc(C(=O)OC)ccc1N
InChIInChI=1S/C12H16N2O4/c1-17-6-5-14-11(15)9-7-8(12(16)18-2)3-4-10(9)13/h3-4,7H,5-6,13H2,1-2H3,(H,14,15)
InChIKeyNKACSQNLBWNPMO-UHFFFAOYSA-N
MW252.27 g/mol
LogP0.43
Rot. Bonds5

About methyl 4-amino-3-(2-methoxyethylcarbamoyl)benzoate

methyl 4-amino-3-(2-methoxyethylcarbamoyl)benzoate (PubChem CID 89026105) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is methyl 4-amino-3-(2-methoxyethylcarbamoyl)benzoate.

Molecular Properties

Compound Namemethyl 4-amino-3-(2-methoxyethylcarbamoyl)benzoate
PubChem CID89026105
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Namemethyl 4-amino-3-(2-methoxyethylcarbamoyl)benzoate
SMILESCOCCNC(=O)c1cc(C(=O)OC)ccc1N
InChIInChI=1S/C12H16N2O4/c1-17-6-5-14-11(15)9-7-8(12(16)18-2)3-4-10(9)13/h3-4,7H,5-6,13H2,1-2H3,(H,14,15)
InChIKeyNKACSQNLBWNPMO-UHFFFAOYSA-N
XLogP0.43
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-amino-3-(2-methoxyethylcarbamoyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-N-[2-(2-methoxyethoxy)ethyl]-5-methylbenzamide
CID 62511103
2-amino-5-methoxy-N-(3-methoxypropyl)benzamide
CID 54878569
4-amino-N-(2-methoxyethyl)pyridine-3-carboxamide
CID 81235993
3-amino-4-methoxy-N-(2-methoxyethyl)benzamide
CID 16772972
2,3-dihydroxy-1-N,4-N-bis(2-methoxyethyl)benzene-1,4-dicarboxamide;dimethyl 2,3-dihydroxybenzene-1,4-dicarboxylate
CID 159716996
2,5-dibromo-1-N,4-N-bis(2-methoxyethyl)benzene-1,4-dicarboxamide
CID 34673873
3-amino-5-bromo-N-(2-methoxyethyl)-2-methylbenzamide
CID 107871969
5-amino-N-[3-(2-methoxyethylamino)-3-oxopropyl]-2,4-dimethylbenzamide
CID 102705898
1-N,2-N-bis(2-methoxyethyl)benzene-1,2-dicarboxamide
CID 4574574
methyl 4-amino-3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butylcarbamoyl]benzoate
CID 19092298
2-[(2-amino-5-bromobenzoyl)amino]ethyl carbamate
CID 83203569
2-amino-N-(2-ethoxyethyl)-5-methylbenzamide
CID 62074208

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-(2-methoxyethylcarbamoyl)benzoate?
The IUPAC name of methyl 4-amino-3-(2-methoxyethylcarbamoyl)benzoate (CID 89026105) is methyl 4-amino-3-(2-methoxyethylcarbamoyl)benzoate.
What is the SMILES notation for methyl 4-amino-3-(2-methoxyethylcarbamoyl)benzoate?
The canonical SMILES for methyl 4-amino-3-(2-methoxyethylcarbamoyl)benzoate is COCCNC(=O)c1cc(C(=O)OC)ccc1N.
What is the InChIKey of methyl 4-amino-3-(2-methoxyethylcarbamoyl)benzoate?
The InChIKey is NKACSQNLBWNPMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-17-6-5-14-11(15)9-7-8(12(16)18-2)3-4-10(9)13/h3-4,7H,5-6,13H2,1-2H3,(H,14,15).
What are the key properties of methyl 4-amino-3-(2-methoxyethylcarbamoyl)benzoate?
methyl 4-amino-3-(2-methoxyethylcarbamoyl)benzoate has a molecular weight of 252.27 g/mol, XLogP of 0.43, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-(2-methoxyethylcarbamoyl)benzoate is sourced from PubChem (CID 89026105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).