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

C17H25NO3 — CID 91710225

IUPAChexyl 3-[(2-methylbenzoyl)amino]propanoate
SMILESCCCCCCOC(=O)CCNC(=O)c1ccccc1C
InChIInChI=1S/C17H25NO3/c1-3-4-5-8-13-21-16(19)11-12-18-17(20)15-10-7-6-9-14(15)2/h6-7,9-10H,3-5,8,11-13H2,1-2H3,(H,18,20)
InChIKeyJACDKKSFUYFUAI-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.24
Rot. Bonds9

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

hexyl 3-[(2-methylbenzoyl)amino]propanoate (PubChem CID 91710225) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is hexyl 3-[(2-methylbenzoyl)amino]propanoate.

Molecular Properties

Compound Namehexyl 3-[(2-methylbenzoyl)amino]propanoate
PubChem CID91710225
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Namehexyl 3-[(2-methylbenzoyl)amino]propanoate
SMILESCCCCCCOC(=O)CCNC(=O)c1ccccc1C
InChIInChI=1S/C17H25NO3/c1-3-4-5-8-13-21-16(19)11-12-18-17(20)15-10-7-6-9-14(15)2/h6-7,9-10H,3-5,8,11-13H2,1-2H3,(H,18,20)
InChIKeyJACDKKSFUYFUAI-UHFFFAOYSA-N
XLogP3.24
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.24
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

dodecyl 3-[(2-methylbenzoyl)amino]propanoate
CID 91710231
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 hexyl 3-[(2-methylbenzoyl)amino]propanoate?
The IUPAC name of hexyl 3-[(2-methylbenzoyl)amino]propanoate (CID 91710225) is hexyl 3-[(2-methylbenzoyl)amino]propanoate.
What is the SMILES notation for hexyl 3-[(2-methylbenzoyl)amino]propanoate?
The canonical SMILES for hexyl 3-[(2-methylbenzoyl)amino]propanoate is CCCCCCOC(=O)CCNC(=O)c1ccccc1C.
What is the InChIKey of hexyl 3-[(2-methylbenzoyl)amino]propanoate?
The InChIKey is JACDKKSFUYFUAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-3-4-5-8-13-21-16(19)11-12-18-17(20)15-10-7-6-9-14(15)2/h6-7,9-10H,3-5,8,11-13H2,1-2H3,(H,18,20).
What are the key properties of hexyl 3-[(2-methylbenzoyl)amino]propanoate?
hexyl 3-[(2-methylbenzoyl)amino]propanoate has a molecular weight of 291.39 g/mol, XLogP of 3.24, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 3-[(2-methylbenzoyl)amino]propanoate is sourced from PubChem (CID 91710225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).