methyl 2-methyl-3-[4-(methylamino)butanoylamino]benzoate

C14H20N2O3 — CID 54924912

IUPACmethyl 2-methyl-3-[4-(methylamino)butanoylamino]benzoate
SMILESCNCCCC(=O)Nc1cccc(C(=O)OC)c1C
InChIInChI=1S/C14H20N2O3/c1-10-11(14(18)19-3)6-4-7-12(10)16-13(17)8-5-9-15-2/h4,6-7,15H,5,8-9H2,1-3H3,(H,16,17)
InChIKeyBEQYWDKPJOVLHR-UHFFFAOYSA-N
MW264.32 g/mol
LogP1.72
Rot. Bonds6

About methyl 2-methyl-3-[4-(methylamino)butanoylamino]benzoate

methyl 2-methyl-3-[4-(methylamino)butanoylamino]benzoate (PubChem CID 54924912) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is methyl 2-methyl-3-[4-(methylamino)butanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-[4-(methylamino)butanoylamino]benzoate
PubChem CID54924912
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Namemethyl 2-methyl-3-[4-(methylamino)butanoylamino]benzoate
SMILESCNCCCC(=O)Nc1cccc(C(=O)OC)c1C
InChIInChI=1S/C14H20N2O3/c1-10-11(14(18)19-3)6-4-7-12(10)16-13(17)8-5-9-15-2/h4,6-7,15H,5,8-9H2,1-3H3,(H,16,17)
InChIKeyBEQYWDKPJOVLHR-UHFFFAOYSA-N
XLogP1.72
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(3-methoxycarbonyl-2-methylanilino)-5-oxopentanoate
CID 2233814
methyl 3-(3-chloropropanoylamino)-2-methylbenzoate
CID 43699221
N-[3-(butanoylamino)-2-methylphenyl]-4-(methylamino)butanamide
CID 119747442
methyl 2-methyl-3-(3-methylbutanoylamino)benzoate
CID 17297258
N-(3-methoxy-2,4-dimethylphenyl)-4-(methylamino)butanamide
CID 60842237
2-[4-(methylamino)butanoylamino]benzamide;hydrochloride
CID 119673012
methyl 2-methyl-3-[[2-methyl-3-(methylamino)propanoyl]amino]benzoate
CID 79196270
4-(methylamino)-N-(2-methylphenyl)butanamide;hydrochloride
CID 119670453
methyl 4,5-dimethoxy-2-[4-(methylamino)butanoylamino]benzoate;hydrochloride
CID 119677751
methyl 3-[[2-(4-iodophenoxy)acetyl]amino]-2-methylbenzoate
CID 1301700
methyl 3-(ethoxycarbonylamino)-2-methylbenzoate
CID 60731584
6-[2-methyl-3-(methylcarbamoyl)anilino]-6-oxohexanoic acid
CID 60940913

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-[4-(methylamino)butanoylamino]benzoate?
The IUPAC name of methyl 2-methyl-3-[4-(methylamino)butanoylamino]benzoate (CID 54924912) is methyl 2-methyl-3-[4-(methylamino)butanoylamino]benzoate.
What is the SMILES notation for methyl 2-methyl-3-[4-(methylamino)butanoylamino]benzoate?
The canonical SMILES for methyl 2-methyl-3-[4-(methylamino)butanoylamino]benzoate is CNCCCC(=O)Nc1cccc(C(=O)OC)c1C.
What is the InChIKey of methyl 2-methyl-3-[4-(methylamino)butanoylamino]benzoate?
The InChIKey is BEQYWDKPJOVLHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-10-11(14(18)19-3)6-4-7-12(10)16-13(17)8-5-9-15-2/h4,6-7,15H,5,8-9H2,1-3H3,(H,16,17).
What are the key properties of methyl 2-methyl-3-[4-(methylamino)butanoylamino]benzoate?
methyl 2-methyl-3-[4-(methylamino)butanoylamino]benzoate has a molecular weight of 264.32 g/mol, XLogP of 1.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-[4-(methylamino)butanoylamino]benzoate is sourced from PubChem (CID 54924912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).