butyl 4-(butylcarbamoyl)benzoate

C16H23NO3 — CID 71328248

IUPACbutyl 4-(butylcarbamoyl)benzoate
SMILESCCCCNC(=O)c1ccc(C(=O)OCCCC)cc1
InChIInChI=1S/C16H23NO3/c1-3-5-11-17-15(18)13-7-9-14(10-8-13)16(19)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3,(H,17,18)
InChIKeyINATYCRKQTZIIL-UHFFFAOYSA-N
MW277.36 g/mol
LogP3.17
Rot. Bonds8

About butyl 4-(butylcarbamoyl)benzoate

butyl 4-(butylcarbamoyl)benzoate (PubChem CID 71328248) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is butyl 4-(butylcarbamoyl)benzoate.

Molecular Properties

Compound Namebutyl 4-(butylcarbamoyl)benzoate
PubChem CID71328248
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Namebutyl 4-(butylcarbamoyl)benzoate
SMILESCCCCNC(=O)c1ccc(C(=O)OCCCC)cc1
InChIInChI=1S/C16H23NO3/c1-3-5-11-17-15(18)13-7-9-14(10-8-13)16(19)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3,(H,17,18)
InChIKeyINATYCRKQTZIIL-UHFFFAOYSA-N
XLogP3.17
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 53.17
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

bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
propyl 4-[[(4-butoxycarbonylbenzoyl)amino]carbamoyl]benzoate
CID 21415827
methyl 4-[[(4-butoxycarbonylbenzoyl)amino]carbamoyl]benzoate
CID 21415828
N-butyl-4-propoxybenzamide
CID 17142951
methyl 4-(heptadecylcarbamoyl)benzoate
CID 177386884
methyl 4-(hexadecylcarbamoyl)benzoate
CID 17178172
butyl 4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylate
CID 117065204
butyl 4-(4-butoxycarbonylphenoxy)benzoate
CID 139890645
4-butoxy-N-hexadecylbenzamide
CID 4936106
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
azane;butyl 4-aminobenzoate
CID 175088613

Frequently Asked Questions

What is the IUPAC name of butyl 4-(butylcarbamoyl)benzoate?
The IUPAC name of butyl 4-(butylcarbamoyl)benzoate (CID 71328248) is butyl 4-(butylcarbamoyl)benzoate.
What is the SMILES notation for butyl 4-(butylcarbamoyl)benzoate?
The canonical SMILES for butyl 4-(butylcarbamoyl)benzoate is CCCCNC(=O)c1ccc(C(=O)OCCCC)cc1.
What is the InChIKey of butyl 4-(butylcarbamoyl)benzoate?
The InChIKey is INATYCRKQTZIIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-3-5-11-17-15(18)13-7-9-14(10-8-13)16(19)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3,(H,17,18).
What are the key properties of butyl 4-(butylcarbamoyl)benzoate?
butyl 4-(butylcarbamoyl)benzoate has a molecular weight of 277.36 g/mol, XLogP of 3.17, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-(butylcarbamoyl)benzoate is sourced from PubChem (CID 71328248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).