decyl 3-[(4-ethylbenzoyl)amino]propanoate

C22H35NO3 — CID 91714754

IUPACdecyl 3-[(4-ethylbenzoyl)amino]propanoate
SMILESCCCCCCCCCCOC(=O)CCNC(=O)c1ccc(CC)cc1
InChIInChI=1S/C22H35NO3/c1-3-5-6-7-8-9-10-11-18-26-21(24)16-17-23-22(25)20-14-12-19(4-2)13-15-20/h12-15H,3-11,16-18H2,1-2H3,(H,23,25)
InChIKeyGKTAHQQZJGUEIP-UHFFFAOYSA-N
MW361.53 g/mol
LogP5.05
Rot. Bonds14

About decyl 3-[(4-ethylbenzoyl)amino]propanoate

decyl 3-[(4-ethylbenzoyl)amino]propanoate (PubChem CID 91714754) has the molecular formula C22H35NO3 and a molecular weight of 361.53 g/mol. Its IUPAC name is decyl 3-[(4-ethylbenzoyl)amino]propanoate.

Molecular Properties

Compound Namedecyl 3-[(4-ethylbenzoyl)amino]propanoate
PubChem CID91714754
Molecular FormulaC22H35NO3
Molecular Weight361.53 g/mol
Exact Mass361.26
IUPAC Namedecyl 3-[(4-ethylbenzoyl)amino]propanoate
SMILESCCCCCCCCCCOC(=O)CCNC(=O)c1ccc(CC)cc1
InChIInChI=1S/C22H35NO3/c1-3-5-6-7-8-9-10-11-18-26-21(24)16-17-23-22(25)20-14-12-19(4-2)13-15-20/h12-15H,3-11,16-18H2,1-2H3,(H,23,25)
InChIKeyGKTAHQQZJGUEIP-UHFFFAOYSA-N
XLogP5.05
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.53
LogP ≤ 55.05
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

l-Phenylalanine-, N-(p-toluoyl)-, methyl ester
CID 531438
N-(1-Ethoxy-1-oxo-3-phenylpropan-2-yl)benzenecarboximidic acid
CID 209394
6-[[4-(5-carboxypentylcarbamoyl)benzoyl]amino]hexanoic Acid
CID 5159834
N-benzoyl-phenylalanine methyl ester
CID 569674
6-Benzamidohexanoic acid
CID 70388
Benzoic acid, 4-[(octadecylamino)carbonyl]-, methyl ester
CID 81781
Phenacyl 3-benzamidopropanoate
CID 2556661
2,N-Dibenzyl-malonamic acid ethyl ester
CID 2836855
[2-(2,5-Dimethylphenyl)-2-oxoethyl] 3-acetamido-3-phenylpropanoate
CID 5039727
[2-[4-(2-Acetamidoethyl)phenyl]-2-oxoethyl] cyclohexanecarboxylate
CID 9502218
3-(4-Tert-butylphenyl)-3-[(2-fluorobenzoyl)amino]propanoic acid
CID 4917667
Ethyl 2-[[4-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoate
CID 127041516

Frequently Asked Questions

What is the IUPAC name of decyl 3-[(4-ethylbenzoyl)amino]propanoate?
The IUPAC name of decyl 3-[(4-ethylbenzoyl)amino]propanoate (CID 91714754) is decyl 3-[(4-ethylbenzoyl)amino]propanoate.
What is the SMILES notation for decyl 3-[(4-ethylbenzoyl)amino]propanoate?
The canonical SMILES for decyl 3-[(4-ethylbenzoyl)amino]propanoate is CCCCCCCCCCOC(=O)CCNC(=O)c1ccc(CC)cc1.
What is the InChIKey of decyl 3-[(4-ethylbenzoyl)amino]propanoate?
The InChIKey is GKTAHQQZJGUEIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35NO3/c1-3-5-6-7-8-9-10-11-18-26-21(24)16-17-23-22(25)20-14-12-19(4-2)13-15-20/h12-15H,3-11,16-18H2,1-2H3,(H,23,25).
What are the key properties of decyl 3-[(4-ethylbenzoyl)amino]propanoate?
decyl 3-[(4-ethylbenzoyl)amino]propanoate has a molecular weight of 361.53 g/mol, XLogP of 5.05, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for decyl 3-[(4-ethylbenzoyl)amino]propanoate is sourced from PubChem (CID 91714754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).