3-amino-4-[[ethyl(methyl)carbamoyl]-methylamino]benzoic acid

C12H17N3O3 — CID 79159795

IUPAC3-amino-4-[[ethyl(methyl)carbamoyl]-methylamino]benzoic acid
SMILESCCN(C)C(=O)N(C)c1ccc(C(=O)O)cc1N
InChIInChI=1S/C12H17N3O3/c1-4-14(2)12(18)15(3)10-6-5-8(11(16)17)7-9(10)13/h5-7H,4,13H2,1-3H3,(H,16,17)
InChIKeyVLNIGSWVSZWVHC-UHFFFAOYSA-N
MW251.29 g/mol
LogP1.47
Rot. Bonds3

About 3-amino-4-[[ethyl(methyl)carbamoyl]-methylamino]benzoic acid

3-amino-4-[[ethyl(methyl)carbamoyl]-methylamino]benzoic acid (PubChem CID 79159795) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 3-amino-4-[[ethyl(methyl)carbamoyl]-methylamino]benzoic acid.

Molecular Properties

Compound Name3-amino-4-[[ethyl(methyl)carbamoyl]-methylamino]benzoic acid
PubChem CID79159795
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name3-amino-4-[[ethyl(methyl)carbamoyl]-methylamino]benzoic acid
SMILESCCN(C)C(=O)N(C)c1ccc(C(=O)O)cc1N
InChIInChI=1S/C12H17N3O3/c1-4-14(2)12(18)15(3)10-6-5-8(11(16)17)7-9(10)13/h5-7H,4,13H2,1-3H3,(H,16,17)
InChIKeyVLNIGSWVSZWVHC-UHFFFAOYSA-N
XLogP1.47
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-[ethyl(methyl)amino]benzoic acid
CID 60990166
3-amino-4-[methyl(2-methylbutanoyl)amino]benzoic acid
CID 63117690
3-amino-4-[2,2-dimethylpropanoyl(methyl)amino]benzoic acid
CID 63117218
3-amino-4-(N-ethylanilino)benzoic acid
CID 54888270
3-amino-4-[(2-chlorobenzoyl)-methylamino]benzoic acid
CID 63117055
3-amino-4-[(1-amino-1-oxobutan-2-yl)-methylamino]benzoic acid
CID 63117706
3-amino-4-[ethyl(propan-2-ylsulfonyl)amino]benzoic acid
CID 63119114
3-amino-4-[(2-methoxy-2-methylpropanoyl)-methylamino]benzoic acid
CID 103017875
3-amino-4-(dibutylamino)benzoic acid
CID 22096622
3-amino-4-[ethyl(2-ethylsulfonylethyl)amino]benzoic acid
CID 63119018
3-amino-4-[methyl(2-methylbutyl)amino]benzoic acid
CID 60989618
3-amino-4-[heptyl(methyl)amino]benzoic acid
CID 63117413

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[[ethyl(methyl)carbamoyl]-methylamino]benzoic acid?
The IUPAC name of 3-amino-4-[[ethyl(methyl)carbamoyl]-methylamino]benzoic acid (CID 79159795) is 3-amino-4-[[ethyl(methyl)carbamoyl]-methylamino]benzoic acid.
What is the SMILES notation for 3-amino-4-[[ethyl(methyl)carbamoyl]-methylamino]benzoic acid?
The canonical SMILES for 3-amino-4-[[ethyl(methyl)carbamoyl]-methylamino]benzoic acid is CCN(C)C(=O)N(C)c1ccc(C(=O)O)cc1N.
What is the InChIKey of 3-amino-4-[[ethyl(methyl)carbamoyl]-methylamino]benzoic acid?
The InChIKey is VLNIGSWVSZWVHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-4-14(2)12(18)15(3)10-6-5-8(11(16)17)7-9(10)13/h5-7H,4,13H2,1-3H3,(H,16,17).
What are the key properties of 3-amino-4-[[ethyl(methyl)carbamoyl]-methylamino]benzoic acid?
3-amino-4-[[ethyl(methyl)carbamoyl]-methylamino]benzoic acid has a molecular weight of 251.29 g/mol, XLogP of 1.47, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[[ethyl(methyl)carbamoyl]-methylamino]benzoic acid is sourced from PubChem (CID 79159795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).