ethyl 3-(tetradecylcarbamoyl)benzoate

C24H39NO3 — CID 163748479

IUPACethyl 3-(tetradecylcarbamoyl)benzoate
SMILESCCCCCCCCCCCCCCNC(=O)c1cccc(C(=O)OCC)c1
InChIInChI=1S/C24H39NO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-19-25-23(26)21-17-16-18-22(20-21)24(27)28-4-2/h16-18,20H,3-15,19H2,1-2H3,(H,25,26)
InChIKeyLNYGAUUKXKOXBH-UHFFFAOYSA-N
MW389.58 g/mol
LogP6.29
Rot. Bonds16

About ethyl 3-(tetradecylcarbamoyl)benzoate

ethyl 3-(tetradecylcarbamoyl)benzoate (PubChem CID 163748479) has the molecular formula C24H39NO3 and a molecular weight of 389.58 g/mol. Its IUPAC name is ethyl 3-(tetradecylcarbamoyl)benzoate.

Molecular Properties

Compound Nameethyl 3-(tetradecylcarbamoyl)benzoate
PubChem CID163748479
Molecular FormulaC24H39NO3
Molecular Weight389.58 g/mol
Exact Mass389.29
IUPAC Nameethyl 3-(tetradecylcarbamoyl)benzoate
SMILESCCCCCCCCCCCCCCNC(=O)c1cccc(C(=O)OCC)c1
InChIInChI=1S/C24H39NO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-19-25-23(26)21-17-16-18-22(20-21)24(27)28-4-2/h16-18,20H,3-15,19H2,1-2H3,(H,25,26)
InChIKeyLNYGAUUKXKOXBH-UHFFFAOYSA-N
XLogP6.29
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.58
LogP ≤ 56.29
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

3-carbamothioyl-N-octylbenzamide
CID 115568179
3-O-decyl 1-O-ethyl benzene-1,3-dicarboxylate
CID 525144
3-amino-N-hexadecylbenzamide;hydrochloride
CID 45049404
ethyl N-[3-(pentylcarbamoyl)phenyl]carbamate
CID 17407696
3-hydroxy-N-octylbenzamide
CID 115568584
3-bromo-N-dodecylbenzamide
CID 603918
3-methoxy-N-tridecylbenzamide
CID 139819898
ethyl 3-(hydrazinecarbonyl)benzoate
CID 131844336
3-fluoro-N-octadecylbenzamide
CID 91711883
N-decyl-3-sulfanylbenzamide
CID 107032454
diethyl benzene-1,3-dicarboxylate
CID 12491
4-methylpentyl 3-(butylcarbamoyl)benzoate
CID 91737148

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(tetradecylcarbamoyl)benzoate?
The IUPAC name of ethyl 3-(tetradecylcarbamoyl)benzoate (CID 163748479) is ethyl 3-(tetradecylcarbamoyl)benzoate.
What is the SMILES notation for ethyl 3-(tetradecylcarbamoyl)benzoate?
The canonical SMILES for ethyl 3-(tetradecylcarbamoyl)benzoate is CCCCCCCCCCCCCCNC(=O)c1cccc(C(=O)OCC)c1.
What is the InChIKey of ethyl 3-(tetradecylcarbamoyl)benzoate?
The InChIKey is LNYGAUUKXKOXBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39NO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-19-25-23(26)21-17-16-18-22(20-21)24(27)28-4-2/h16-18,20H,3-15,19H2,1-2H3,(H,25,26).
What are the key properties of ethyl 3-(tetradecylcarbamoyl)benzoate?
ethyl 3-(tetradecylcarbamoyl)benzoate has a molecular weight of 389.58 g/mol, XLogP of 6.29, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(tetradecylcarbamoyl)benzoate is sourced from PubChem (CID 163748479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).