ethyl 4-methyl-3-[3-(2-methylpropanoylamino)propyl]benzoate

C17H25NO3 — CID 145059495

IUPACethyl 4-methyl-3-[3-(2-methylpropanoylamino)propyl]benzoate
SMILESCCOC(=O)c1ccc(C)c(CCCNC(=O)C(C)C)c1
InChIInChI=1S/C17H25NO3/c1-5-21-17(20)15-9-8-13(4)14(11-15)7-6-10-18-16(19)12(2)3/h8-9,11-12H,5-7,10H2,1-4H3,(H,18,19)
InChIKeyKCRCYDCRGRNZBO-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.88
Rot. Bonds7

About ethyl 4-methyl-3-[3-(2-methylpropanoylamino)propyl]benzoate

ethyl 4-methyl-3-[3-(2-methylpropanoylamino)propyl]benzoate (PubChem CID 145059495) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is ethyl 4-methyl-3-[3-(2-methylpropanoylamino)propyl]benzoate.

Molecular Properties

Compound Nameethyl 4-methyl-3-[3-(2-methylpropanoylamino)propyl]benzoate
PubChem CID145059495
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Nameethyl 4-methyl-3-[3-(2-methylpropanoylamino)propyl]benzoate
SMILESCCOC(=O)c1ccc(C)c(CCCNC(=O)C(C)C)c1
InChIInChI=1S/C17H25NO3/c1-5-21-17(20)15-9-8-13(4)14(11-15)7-6-10-18-16(19)12(2)3/h8-9,11-12H,5-7,10H2,1-4H3,(H,18,19)
InChIKeyKCRCYDCRGRNZBO-UHFFFAOYSA-N
XLogP2.88
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 ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(2-cyanoethyl)-4-methylbenzoate
CID 134614849
methyl 4-methyl-3-pentylbenzoate
CID 142303739
ethyl 3,4-dibutylbenzoate
CID 166060053
ethyl 3-[3-(2-methoxyphenyl)propylcarbamothioylamino]-4-methylbenzoate
CID 100675246
ethyl 3-benzyl-4-methylbenzoate
CID 86240773
2-amino-4-[2-(5-ethoxycarbonyl-2-methylphenyl)ethylsulfanyl]butanoic acid
CID 170770497
ethyl 4-amino-3-(3-bromopropyl)benzoate
CID 134643213
ethyl 3-(2-methylpropanoylamino)benzoate
CID 836905
ethyl 4-[3-[[(2R)-2-[[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]propanoyl]amino]propyl]benzoate
CID 14599671
[2-(2-methylpropylamino)-2-oxoethyl] 3,4-dimethylbenzoate
CID 2563396
ethyl 3-(3-bromopropyl)-4-(difluoromethyl)benzoate
CID 134642080
ethyl 3-amino-4-pentylbenzoate
CID 86672311

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-3-[3-(2-methylpropanoylamino)propyl]benzoate?
The IUPAC name of ethyl 4-methyl-3-[3-(2-methylpropanoylamino)propyl]benzoate (CID 145059495) is ethyl 4-methyl-3-[3-(2-methylpropanoylamino)propyl]benzoate.
What is the SMILES notation for ethyl 4-methyl-3-[3-(2-methylpropanoylamino)propyl]benzoate?
The canonical SMILES for ethyl 4-methyl-3-[3-(2-methylpropanoylamino)propyl]benzoate is CCOC(=O)c1ccc(C)c(CCCNC(=O)C(C)C)c1.
What is the InChIKey of ethyl 4-methyl-3-[3-(2-methylpropanoylamino)propyl]benzoate?
The InChIKey is KCRCYDCRGRNZBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-5-21-17(20)15-9-8-13(4)14(11-15)7-6-10-18-16(19)12(2)3/h8-9,11-12H,5-7,10H2,1-4H3,(H,18,19).
What are the key properties of ethyl 4-methyl-3-[3-(2-methylpropanoylamino)propyl]benzoate?
ethyl 4-methyl-3-[3-(2-methylpropanoylamino)propyl]benzoate has a molecular weight of 291.39 g/mol, XLogP of 2.88, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-3-[3-(2-methylpropanoylamino)propyl]benzoate is sourced from PubChem (CID 145059495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).