methyl 5-methyl-2-(2-propylpentanoylamino)benzoate

C17H25NO3 — CID 82989755

IUPACmethyl 5-methyl-2-(2-propylpentanoylamino)benzoate
SMILESCCCC(CCC)C(=O)Nc1ccc(C)cc1C(=O)OC
InChIInChI=1S/C17H25NO3/c1-5-7-13(8-6-2)16(19)18-15-10-9-12(3)11-14(15)17(20)21-4/h9-11,13H,5-8H2,1-4H3,(H,18,19)
InChIKeyNZSNJGOVQFCOCZ-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.94
Rot. Bonds7

About methyl 5-methyl-2-(2-propylpentanoylamino)benzoate

methyl 5-methyl-2-(2-propylpentanoylamino)benzoate (PubChem CID 82989755) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is methyl 5-methyl-2-(2-propylpentanoylamino)benzoate.

Molecular Properties

Compound Namemethyl 5-methyl-2-(2-propylpentanoylamino)benzoate
PubChem CID82989755
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Namemethyl 5-methyl-2-(2-propylpentanoylamino)benzoate
SMILESCCCC(CCC)C(=O)Nc1ccc(C)cc1C(=O)OC
InChIInChI=1S/C17H25NO3/c1-5-7-13(8-6-2)16(19)18-15-10-9-12(3)11-14(15)17(20)21-4/h9-11,13H,5-8H2,1-4H3,(H,18,19)
InChIKeyNZSNJGOVQFCOCZ-UHFFFAOYSA-N
XLogP3.94
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(2-aminobutanoylamino)-5-methylbenzoate
CID 43701497
methyl 2-[[(2R)-2-aminopropanoyl]amino]-5-methylbenzoate
CID 54991021
2-ethyl-N-(2-fluoro-4-methylphenyl)pentanamide
CID 145282464
methyl 2-[(2-amino-4-methylpentanoyl)amino]-5-methylbenzoate
CID 43701493
methyl 5-methyl-2-[[2-(propan-2-ylamino)acetyl]amino]benzoate
CID 60842005
methyl 2-(heptan-2-ylamino)-5-methylbenzoate
CID 43679128
4-(2-methoxycarbonyl-4-methylanilino)-4-oxobutanoic acid
CID 54867962
methyl 5-methyl-2-(2-methylbutylamino)benzoate
CID 43679143
methyl 5-methyl-2-(prop-2-enoylamino)benzoate
CID 43623759
6-(2-methoxycarbonyl-4-methylanilino)-6-oxohexanoic acid
CID 60942037
methyl 5-methyl-2-(5-methylhexan-2-ylamino)benzoate
CID 43679208
methyl 2-[[2-(tert-butylamino)acetyl]amino]-5-methylbenzoate
CID 78929389

Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-2-(2-propylpentanoylamino)benzoate?
The IUPAC name of methyl 5-methyl-2-(2-propylpentanoylamino)benzoate (CID 82989755) is methyl 5-methyl-2-(2-propylpentanoylamino)benzoate.
What is the SMILES notation for methyl 5-methyl-2-(2-propylpentanoylamino)benzoate?
The canonical SMILES for methyl 5-methyl-2-(2-propylpentanoylamino)benzoate is CCCC(CCC)C(=O)Nc1ccc(C)cc1C(=O)OC.
What is the InChIKey of methyl 5-methyl-2-(2-propylpentanoylamino)benzoate?
The InChIKey is NZSNJGOVQFCOCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-5-7-13(8-6-2)16(19)18-15-10-9-12(3)11-14(15)17(20)21-4/h9-11,13H,5-8H2,1-4H3,(H,18,19).
What are the key properties of methyl 5-methyl-2-(2-propylpentanoylamino)benzoate?
methyl 5-methyl-2-(2-propylpentanoylamino)benzoate has a molecular weight of 291.39 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methyl-2-(2-propylpentanoylamino)benzoate is sourced from PubChem (CID 82989755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).