[4-(ethylcarbamoyl)phenyl] 4-ethoxy-3-methylbenzoate

C19H21NO4 — CID 86960874

IUPAC[4-(ethylcarbamoyl)phenyl] 4-ethoxy-3-methylbenzoate
SMILESCCNC(=O)c1ccc(OC(=O)c2ccc(OCC)c(C)c2)cc1
InChIInChI=1S/C19H21NO4/c1-4-20-18(21)14-6-9-16(10-7-14)24-19(22)15-8-11-17(23-5-2)13(3)12-15/h6-12H,4-5H2,1-3H3,(H,20,21)
InChIKeyRDEVYCKYNAFYEF-UHFFFAOYSA-N
MW327.38 g/mol
LogP3.36
Rot. Bonds6

About [4-(ethylcarbamoyl)phenyl] 4-ethoxy-3-methylbenzoate

[4-(ethylcarbamoyl)phenyl] 4-ethoxy-3-methylbenzoate (PubChem CID 86960874) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is [4-(ethylcarbamoyl)phenyl] 4-ethoxy-3-methylbenzoate.

Molecular Properties

Compound Name[4-(ethylcarbamoyl)phenyl] 4-ethoxy-3-methylbenzoate
PubChem CID86960874
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Name[4-(ethylcarbamoyl)phenyl] 4-ethoxy-3-methylbenzoate
SMILESCCNC(=O)c1ccc(OC(=O)c2ccc(OCC)c(C)c2)cc1
InChIInChI=1S/C19H21NO4/c1-4-20-18(21)14-6-9-16(10-7-14)24-19(22)15-8-11-17(23-5-2)13(3)12-15/h6-12H,4-5H2,1-3H3,(H,20,21)
InChIKeyRDEVYCKYNAFYEF-UHFFFAOYSA-N
XLogP3.36
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-ethoxyphenyl) 4-carboxyoxy-3-methylbenzoate
CID 71651123
N-[2-(3,4-dimethylphenoxy)ethyl]-4-ethoxy-3-methylbenzamide
CID 100560116
N-(2-acetamidoethyl)-4-ethoxy-3-methylbenzamide
CID 110762173
(4-acetylphenyl) 3-ethoxy-4-methoxybenzoate
CID 8764026
[4-[(2,4-dimethylphenyl)carbamoyl]phenyl] 3,4,5-triethoxybenzoate
CID 19181567
2-propoxyethyl 4-ethoxy-3-methylbenzoate
CID 86939194
[4-(ethylcarbamoyl)phenyl] 4-[ethyl(methyl)amino]benzoate
CID 86960880
(4-methylphenyl) 4-methoxy-3-methylbenzoate
CID 145312740
[4-[(4-ethoxybenzoyl)amino]-3-methylphenyl] 4-ethoxybenzoate
CID 1234586
4-ethoxy-3-methyl-N-[(2R)-2-phenylpropyl]benzamide
CID 100550465
2-(4-ethoxy-3-methylphenyl)-2-oxoacetamide
CID 116924441
[4-(ethylcarbamoyl)phenyl] N-fluorocarbamate
CID 59335547

Frequently Asked Questions

What is the IUPAC name of [4-(ethylcarbamoyl)phenyl] 4-ethoxy-3-methylbenzoate?
The IUPAC name of [4-(ethylcarbamoyl)phenyl] 4-ethoxy-3-methylbenzoate (CID 86960874) is [4-(ethylcarbamoyl)phenyl] 4-ethoxy-3-methylbenzoate.
What is the SMILES notation for [4-(ethylcarbamoyl)phenyl] 4-ethoxy-3-methylbenzoate?
The canonical SMILES for [4-(ethylcarbamoyl)phenyl] 4-ethoxy-3-methylbenzoate is CCNC(=O)c1ccc(OC(=O)c2ccc(OCC)c(C)c2)cc1.
What is the InChIKey of [4-(ethylcarbamoyl)phenyl] 4-ethoxy-3-methylbenzoate?
The InChIKey is RDEVYCKYNAFYEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4/c1-4-20-18(21)14-6-9-16(10-7-14)24-19(22)15-8-11-17(23-5-2)13(3)12-15/h6-12H,4-5H2,1-3H3,(H,20,21).
What are the key properties of [4-(ethylcarbamoyl)phenyl] 4-ethoxy-3-methylbenzoate?
[4-(ethylcarbamoyl)phenyl] 4-ethoxy-3-methylbenzoate has a molecular weight of 327.38 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(ethylcarbamoyl)phenyl] 4-ethoxy-3-methylbenzoate is sourced from PubChem (CID 86960874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).