2-[N-(2-aminoethyl)-4-methoxycarbonylanilino]acetic acid

C12H16N2O4 — CID 117013533

IUPAC2-[N-(2-aminoethyl)-4-methoxycarbonylanilino]acetic acid
SMILESCOC(=O)c1ccc(N(CCN)CC(=O)O)cc1
InChIInChI=1S/C12H16N2O4/c1-18-12(17)9-2-4-10(5-3-9)14(7-6-13)8-11(15)16/h2-5H,6-8,13H2,1H3,(H,15,16)
InChIKeyYZUKEHYCIHPALO-UHFFFAOYSA-N
MW252.27 g/mol
LogP0.32
Rot. Bonds6

About 2-[N-(2-aminoethyl)-4-methoxycarbonylanilino]acetic acid

2-[N-(2-aminoethyl)-4-methoxycarbonylanilino]acetic acid (PubChem CID 117013533) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 2-[N-(2-aminoethyl)-4-methoxycarbonylanilino]acetic acid.

Molecular Properties

Compound Name2-[N-(2-aminoethyl)-4-methoxycarbonylanilino]acetic acid
PubChem CID117013533
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name2-[N-(2-aminoethyl)-4-methoxycarbonylanilino]acetic acid
SMILESCOC(=O)c1ccc(N(CCN)CC(=O)O)cc1
InChIInChI=1S/C12H16N2O4/c1-18-12(17)9-2-4-10(5-3-9)14(7-6-13)8-11(15)16/h2-5H,6-8,13H2,1H3,(H,15,16)
InChIKeyYZUKEHYCIHPALO-UHFFFAOYSA-N
XLogP0.32
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[N-(2-aminoethyl)-4-methoxycarbonylanilino]acetic acid 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-[N-(2-aminoethyl)-3-methoxycarbonylanilino]acetic acid
CID 117013532
methyl 4-[bis(2-hydroxyethyl)amino]benzoate
CID 14650314
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;methyl 4-hydroxybenzoate
CID 70292955
2-[N-(3-aminopropyl)-4-methylanilino]acetic acid
CID 63654241
methyl 4-(4-methoxycarbonyl-N-methylanilino)benzoate
CID 11335546
methyl 4-(4-methoxycarbonyl-N-(4-methoxycarbonylphenyl)anilino)benzoate
CID 143837659
methyl 4-[bis(prop-2-enyl)amino]benzoate
CID 11806509
2-(N-(3-methoxy-3-oxopropyl)anilino)acetic acid
CID 71150881
2-[N-(2-methoxyethyl)-4-methylanilino]acetic acid
CID 60839571
methyl 4-[[[4-(diethylamino)benzoyl]amino]carbamoyl]benzoate
CID 9156446
2-(4-benzoyl-N-(2-methoxy-2-oxoethyl)anilino)acetic acid
CID 59772153
2-[(4-methoxycarbonylphenyl)methyl-propylamino]acetic acid
CID 65064783

Frequently Asked Questions

What is the IUPAC name of 2-[N-(2-aminoethyl)-4-methoxycarbonylanilino]acetic acid?
The IUPAC name of 2-[N-(2-aminoethyl)-4-methoxycarbonylanilino]acetic acid (CID 117013533) is 2-[N-(2-aminoethyl)-4-methoxycarbonylanilino]acetic acid.
What is the SMILES notation for 2-[N-(2-aminoethyl)-4-methoxycarbonylanilino]acetic acid?
The canonical SMILES for 2-[N-(2-aminoethyl)-4-methoxycarbonylanilino]acetic acid is COC(=O)c1ccc(N(CCN)CC(=O)O)cc1.
What is the InChIKey of 2-[N-(2-aminoethyl)-4-methoxycarbonylanilino]acetic acid?
The InChIKey is YZUKEHYCIHPALO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-18-12(17)9-2-4-10(5-3-9)14(7-6-13)8-11(15)16/h2-5H,6-8,13H2,1H3,(H,15,16).
What are the key properties of 2-[N-(2-aminoethyl)-4-methoxycarbonylanilino]acetic acid?
2-[N-(2-aminoethyl)-4-methoxycarbonylanilino]acetic acid has a molecular weight of 252.27 g/mol, XLogP of 0.32, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(2-aminoethyl)-4-methoxycarbonylanilino]acetic acid is sourced from PubChem (CID 117013533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).