5-amino-2-[methyl-[3-oxo-3-(propan-2-ylamino)propyl]amino]benzoic acid

C14H21N3O3 — CID 63116508

IUPAC5-amino-2-[methyl-[3-oxo-3-(propan-2-ylamino)propyl]amino]benzoic acid
SMILESCC(C)NC(=O)CCN(C)c1ccc(N)cc1C(=O)O
InChIInChI=1S/C14H21N3O3/c1-9(2)16-13(18)6-7-17(3)12-5-4-10(15)8-11(12)14(19)20/h4-5,8-9H,6-7,15H2,1-3H3,(H,16,18)(H,19,20)
InChIKeyCJMRRYRLVMPJKT-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.32
Rot. Bonds6

About 5-amino-2-[methyl-[3-oxo-3-(propan-2-ylamino)propyl]amino]benzoic acid

5-amino-2-[methyl-[3-oxo-3-(propan-2-ylamino)propyl]amino]benzoic acid (PubChem CID 63116508) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is 5-amino-2-[methyl-[3-oxo-3-(propan-2-ylamino)propyl]amino]benzoic acid.

Molecular Properties

Compound Name5-amino-2-[methyl-[3-oxo-3-(propan-2-ylamino)propyl]amino]benzoic acid
PubChem CID63116508
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name5-amino-2-[methyl-[3-oxo-3-(propan-2-ylamino)propyl]amino]benzoic acid
SMILESCC(C)NC(=O)CCN(C)c1ccc(N)cc1C(=O)O
InChIInChI=1S/C14H21N3O3/c1-9(2)16-13(18)6-7-17(3)12-5-4-10(15)8-11(12)14(19)20/h4-5,8-9H,6-7,15H2,1-3H3,(H,16,18)(H,19,20)
InChIKeyCJMRRYRLVMPJKT-UHFFFAOYSA-N
XLogP1.32
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-amino-2-[[3-(dimethylamino)-3-oxopropyl]-methylamino]benzoic acid
CID 63116577
5-amino-2-[methyl(2-methylsulfonylethyl)amino]benzoic acid
CID 63116676
5-amino-2-[5-hydroxypentyl(methyl)amino]benzoic acid
CID 63116498
5-amino-2-[methyl(tetradecyl)amino]benzoic acid
CID 21388724
2-(4-amino-N,2-dimethylanilino)-N-propan-2-ylacetamide
CID 55005109
methyl 2-[methyl-[3-oxo-3-(propan-2-ylamino)propyl]amino]benzoate
CID 62626101
5-amino-2-[methyl-[2-(trifluoromethylsulfanyl)ethyl]amino]benzoic acid
CID 116616299
5-amino-2-[bis(2-methylpropyl)amino]benzoic acid
CID 61376744
5-amino-2-[methyl(3-methylbutyl)amino]benzamide
CID 61429127
5-amino-2-[methyl(2-thiophen-2-ylethyl)amino]benzoic acid
CID 63773831
3-(2-acetyl-4-aminophenoxy)-N-propan-2-ylpropanamide
CID 116540898
2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoic acid
CID 55037894

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[methyl-[3-oxo-3-(propan-2-ylamino)propyl]amino]benzoic acid?
The IUPAC name of 5-amino-2-[methyl-[3-oxo-3-(propan-2-ylamino)propyl]amino]benzoic acid (CID 63116508) is 5-amino-2-[methyl-[3-oxo-3-(propan-2-ylamino)propyl]amino]benzoic acid.
What is the SMILES notation for 5-amino-2-[methyl-[3-oxo-3-(propan-2-ylamino)propyl]amino]benzoic acid?
The canonical SMILES for 5-amino-2-[methyl-[3-oxo-3-(propan-2-ylamino)propyl]amino]benzoic acid is CC(C)NC(=O)CCN(C)c1ccc(N)cc1C(=O)O.
What is the InChIKey of 5-amino-2-[methyl-[3-oxo-3-(propan-2-ylamino)propyl]amino]benzoic acid?
The InChIKey is CJMRRYRLVMPJKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-9(2)16-13(18)6-7-17(3)12-5-4-10(15)8-11(12)14(19)20/h4-5,8-9H,6-7,15H2,1-3H3,(H,16,18)(H,19,20).
What are the key properties of 5-amino-2-[methyl-[3-oxo-3-(propan-2-ylamino)propyl]amino]benzoic acid?
5-amino-2-[methyl-[3-oxo-3-(propan-2-ylamino)propyl]amino]benzoic acid has a molecular weight of 279.34 g/mol, XLogP of 1.32, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[methyl-[3-oxo-3-(propan-2-ylamino)propyl]amino]benzoic acid is sourced from PubChem (CID 63116508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).