methyl 4-[3-(methylamino)butanoylamino]benzoate

C13H18N2O3 — CID 112514600

IUPACmethyl 4-[3-(methylamino)butanoylamino]benzoate
SMILESCNC(C)CC(=O)Nc1ccc(C(=O)OC)cc1
InChIInChI=1S/C13H18N2O3/c1-9(14-2)8-12(16)15-11-6-4-10(5-7-11)13(17)18-3/h4-7,9,14H,8H2,1-3H3,(H,15,16)
InChIKeyQSDIZDMVGCWOLK-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.41
Rot. Bonds5

About methyl 4-[3-(methylamino)butanoylamino]benzoate

methyl 4-[3-(methylamino)butanoylamino]benzoate (PubChem CID 112514600) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is methyl 4-[3-(methylamino)butanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-(methylamino)butanoylamino]benzoate
PubChem CID112514600
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Namemethyl 4-[3-(methylamino)butanoylamino]benzoate
SMILESCNC(C)CC(=O)Nc1ccc(C(=O)OC)cc1
InChIInChI=1S/C13H18N2O3/c1-9(14-2)8-12(16)15-11-6-4-10(5-7-11)13(17)18-3/h4-7,9,14H,8H2,1-3H3,(H,15,16)
InChIKeyQSDIZDMVGCWOLK-UHFFFAOYSA-N
XLogP1.41
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[[2-[4-(3-methylbutanoylamino)anilino]-2-oxoethyl]amino]benzoate
CID 54816789
methyl 4-[(2-bromoacetyl)amino]benzoate
CID 3416406
methyl 4-[(2-sulfanylacetyl)amino]benzoate
CID 59707367
methyl 4-[[(2S)-2-methyl-3-(methylamino)-3-oxopropyl]carbamoylamino]benzoate
CID 166872286
(2R)-5-(4-methoxycarbonylanilino)-2-methyl-5-oxopentanoate
CID 6949424
methyl 4-(3-piperidin-4-ylbutanoylamino)benzoate
CID 119671385
methyl 4-[[(2S)-2-methylbutanoyl]amino]benzoate
CID 838061
methyl 4-[3-(2-methylpropoxy)propanoylamino]benzoate
CID 38953143
methyl 4-[(2S)-2-(methylamino)propoxy]benzoate
CID 67404569
methyl 4-(pentan-2-ylcarbamoylamino)benzoate
CID 47039918
methyl 4-[[2-(4-methylanilino)-2-oxoethyl]amino]benzoate
CID 7636745
methyl 4-[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]benzoate
CID 112603565

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(methylamino)butanoylamino]benzoate?
The IUPAC name of methyl 4-[3-(methylamino)butanoylamino]benzoate (CID 112514600) is methyl 4-[3-(methylamino)butanoylamino]benzoate.
What is the SMILES notation for methyl 4-[3-(methylamino)butanoylamino]benzoate?
The canonical SMILES for methyl 4-[3-(methylamino)butanoylamino]benzoate is CNC(C)CC(=O)Nc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[3-(methylamino)butanoylamino]benzoate?
The InChIKey is QSDIZDMVGCWOLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-9(14-2)8-12(16)15-11-6-4-10(5-7-11)13(17)18-3/h4-7,9,14H,8H2,1-3H3,(H,15,16).
What are the key properties of methyl 4-[3-(methylamino)butanoylamino]benzoate?
methyl 4-[3-(methylamino)butanoylamino]benzoate has a molecular weight of 250.30 g/mol, XLogP of 1.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(methylamino)butanoylamino]benzoate is sourced from PubChem (CID 112514600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).