[1-(butan-2-ylamino)-1-oxopropan-2-yl] 3-amino-4-methoxybenzoate

C15H22N2O4 — CID 61322426

IUPAC[1-(butan-2-ylamino)-1-oxopropan-2-yl] 3-amino-4-methoxybenzoate
SMILESCCC(C)NC(=O)C(C)OC(=O)c1ccc(OC)c(N)c1
InChIInChI=1S/C15H22N2O4/c1-5-9(2)17-14(18)10(3)21-15(19)11-6-7-13(20-4)12(16)8-11/h6-10H,5,16H2,1-4H3,(H,17,18)
InChIKeyUVZFLCGJPKGYOP-UHFFFAOYSA-N
MW294.35 g/mol
LogP1.74
Rot. Bonds6

About [1-(butan-2-ylamino)-1-oxopropan-2-yl] 3-amino-4-methoxybenzoate

[1-(butan-2-ylamino)-1-oxopropan-2-yl] 3-amino-4-methoxybenzoate (PubChem CID 61322426) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is [1-(butan-2-ylamino)-1-oxopropan-2-yl] 3-amino-4-methoxybenzoate.

Molecular Properties

Compound Name[1-(butan-2-ylamino)-1-oxopropan-2-yl] 3-amino-4-methoxybenzoate
PubChem CID61322426
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name[1-(butan-2-ylamino)-1-oxopropan-2-yl] 3-amino-4-methoxybenzoate
SMILESCCC(C)NC(=O)C(C)OC(=O)c1ccc(OC)c(N)c1
InChIInChI=1S/C15H22N2O4/c1-5-9(2)17-14(18)10(3)21-15(19)11-6-7-13(20-4)12(16)8-11/h6-10H,5,16H2,1-4H3,(H,17,18)
InChIKeyUVZFLCGJPKGYOP-UHFFFAOYSA-N
XLogP1.74
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [1-(butan-2-ylamino)-1-oxopropan-2-yl] 3-amino-4-methoxybenzoate 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

3-amino-N-[(2S)-butan-2-yl]-4-methoxybenzamide
CID 28690052
1-ethoxypropan-2-yl 3-amino-4-methoxybenzoate
CID 103489037
[1-oxo-1-(pentan-2-ylamino)propan-2-yl] 4-amino-3-chlorobenzoate
CID 78997020
[1-(butan-2-ylamino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate
CID 60718359
2-propan-2-yloxyethyl 3-amino-4-methoxybenzoate
CID 61308324
[1-oxo-1-(pentan-2-ylamino)propan-2-yl] 3-aminobenzoate
CID 60720895
[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
CID 8600945
[1-(tert-butylamino)-1-oxopropan-2-yl] 4-amino-3-methoxybenzoate
CID 104784164
3-(3-amino-4-methoxyphenyl)-N-butan-2-ylpropanamide
CID 112501637
2-methylpentyl 3-amino-4-methoxybenzoate
CID 62265567
3-amino-4-methoxy-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 43567615
3-amino-4-methoxy-N-[1-oxo-1-(propylamino)propan-2-yl]benzamide
CID 61476385

Frequently Asked Questions

What is the IUPAC name of [1-(butan-2-ylamino)-1-oxopropan-2-yl] 3-amino-4-methoxybenzoate?
The IUPAC name of [1-(butan-2-ylamino)-1-oxopropan-2-yl] 3-amino-4-methoxybenzoate (CID 61322426) is [1-(butan-2-ylamino)-1-oxopropan-2-yl] 3-amino-4-methoxybenzoate.
What is the SMILES notation for [1-(butan-2-ylamino)-1-oxopropan-2-yl] 3-amino-4-methoxybenzoate?
The canonical SMILES for [1-(butan-2-ylamino)-1-oxopropan-2-yl] 3-amino-4-methoxybenzoate is CCC(C)NC(=O)C(C)OC(=O)c1ccc(OC)c(N)c1.
What is the InChIKey of [1-(butan-2-ylamino)-1-oxopropan-2-yl] 3-amino-4-methoxybenzoate?
The InChIKey is UVZFLCGJPKGYOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-5-9(2)17-14(18)10(3)21-15(19)11-6-7-13(20-4)12(16)8-11/h6-10H,5,16H2,1-4H3,(H,17,18).
What are the key properties of [1-(butan-2-ylamino)-1-oxopropan-2-yl] 3-amino-4-methoxybenzoate?
[1-(butan-2-ylamino)-1-oxopropan-2-yl] 3-amino-4-methoxybenzoate has a molecular weight of 294.35 g/mol, XLogP of 1.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(butan-2-ylamino)-1-oxopropan-2-yl] 3-amino-4-methoxybenzoate is sourced from PubChem (CID 61322426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).