dodecyl 3-[(2-methylbenzoyl)amino]propanoate

C23H37NO3 — CID 91710231

IUPACdodecyl 3-[(2-methylbenzoyl)amino]propanoate
SMILESCCCCCCCCCCCCOC(=O)CCNC(=O)c1ccccc1C
InChIInChI=1S/C23H37NO3/c1-3-4-5-6-7-8-9-10-11-14-19-27-22(25)17-18-24-23(26)21-16-13-12-15-20(21)2/h12-13,15-16H,3-11,14,17-19H2,1-2H3,(H,24,26)
InChIKeyWXWNNADSEHEJPI-UHFFFAOYSA-N
MW375.55 g/mol
LogP5.58
Rot. Bonds15

About dodecyl 3-[(2-methylbenzoyl)amino]propanoate

dodecyl 3-[(2-methylbenzoyl)amino]propanoate (PubChem CID 91710231) has the molecular formula C23H37NO3 and a molecular weight of 375.55 g/mol. Its IUPAC name is dodecyl 3-[(2-methylbenzoyl)amino]propanoate.

Molecular Properties

Compound Namedodecyl 3-[(2-methylbenzoyl)amino]propanoate
PubChem CID91710231
Molecular FormulaC23H37NO3
Molecular Weight375.55 g/mol
Exact Mass375.28
IUPAC Namedodecyl 3-[(2-methylbenzoyl)amino]propanoate
SMILESCCCCCCCCCCCCOC(=O)CCNC(=O)c1ccccc1C
InChIInChI=1S/C23H37NO3/c1-3-4-5-6-7-8-9-10-11-14-19-27-22(25)17-18-24-23(26)21-16-13-12-15-20(21)2/h12-13,15-16H,3-11,14,17-19H2,1-2H3,(H,24,26)
InChIKeyWXWNNADSEHEJPI-UHFFFAOYSA-N
XLogP5.58
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.55
LogP ≤ 55.58
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

hexyl 3-[(2-methylbenzoyl)amino]propanoate
CID 91710225
decyl 3-[(2-chlorobenzoyl)amino]propanoate
CID 91716594
pentyl 3-[(2-chlorobenzoyl)amino]propanoate
CID 91716440
N-hexyl-2-methylbenzamide
CID 3017102
nonyl 3-[(3-methylbenzoyl)amino]propanoate
CID 91710771
2-(4-chlorophenoxy)ethyl 3-[(2-methylbenzoyl)amino]propanoate
CID 32510530
butyl 4-[(2-hydroxybenzoyl)amino]butanoate
CID 141205227
tridecyl 2-methylbenzoate
CID 530568
hexadecyl 2-[(2-fluorobenzoyl)amino]acetate
CID 6422554
octyl 2-[(2-fluorobenzoyl)amino]acetate
CID 6422546
heptadecyl 2-[(2-fluorobenzoyl)amino]acetate
CID 6422555
undecyl 3-[(4-ethylbenzoyl)amino]propanoate
CID 91714756

Frequently Asked Questions

What is the IUPAC name of dodecyl 3-[(2-methylbenzoyl)amino]propanoate?
The IUPAC name of dodecyl 3-[(2-methylbenzoyl)amino]propanoate (CID 91710231) is dodecyl 3-[(2-methylbenzoyl)amino]propanoate.
What is the SMILES notation for dodecyl 3-[(2-methylbenzoyl)amino]propanoate?
The canonical SMILES for dodecyl 3-[(2-methylbenzoyl)amino]propanoate is CCCCCCCCCCCCOC(=O)CCNC(=O)c1ccccc1C.
What is the InChIKey of dodecyl 3-[(2-methylbenzoyl)amino]propanoate?
The InChIKey is WXWNNADSEHEJPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37NO3/c1-3-4-5-6-7-8-9-10-11-14-19-27-22(25)17-18-24-23(26)21-16-13-12-15-20(21)2/h12-13,15-16H,3-11,14,17-19H2,1-2H3,(H,24,26).
What are the key properties of dodecyl 3-[(2-methylbenzoyl)amino]propanoate?
dodecyl 3-[(2-methylbenzoyl)amino]propanoate has a molecular weight of 375.55 g/mol, XLogP of 5.58, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 3-[(2-methylbenzoyl)amino]propanoate is sourced from PubChem (CID 91710231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).