ethyl 3-[4-(butylaminocarbamoyl)phenyl]-4-fluorobenzoate

C20H23FN2O3 — CID 118418350

IUPACethyl 3-[4-(butylaminocarbamoyl)phenyl]-4-fluorobenzoate
SMILESCCCCNNC(=O)c1ccc(-c2cc(C(=O)OCC)ccc2F)cc1
InChIInChI=1S/C20H23FN2O3/c1-3-5-12-22-23-19(24)15-8-6-14(7-9-15)17-13-16(10-11-18(17)21)20(25)26-4-2/h6-11,13,22H,3-5,12H2,1-2H3,(H,23,24)
InChIKeyYQCJXICGINBQLU-UHFFFAOYSA-N
MW358.41 g/mol
LogP3.70
Rot. Bonds8

About ethyl 3-[4-(butylaminocarbamoyl)phenyl]-4-fluorobenzoate

ethyl 3-[4-(butylaminocarbamoyl)phenyl]-4-fluorobenzoate (PubChem CID 118418350) has the molecular formula C20H23FN2O3 and a molecular weight of 358.41 g/mol. Its IUPAC name is ethyl 3-[4-(butylaminocarbamoyl)phenyl]-4-fluorobenzoate.

Molecular Properties

Compound Nameethyl 3-[4-(butylaminocarbamoyl)phenyl]-4-fluorobenzoate
PubChem CID118418350
Molecular FormulaC20H23FN2O3
Molecular Weight358.41 g/mol
Exact Mass358.17
IUPAC Nameethyl 3-[4-(butylaminocarbamoyl)phenyl]-4-fluorobenzoate
SMILESCCCCNNC(=O)c1ccc(-c2cc(C(=O)OCC)ccc2F)cc1
InChIInChI=1S/C20H23FN2O3/c1-3-5-12-22-23-19(24)15-8-6-14(7-9-15)17-13-16(10-11-18(17)21)20(25)26-4-2/h6-11,13,22H,3-5,12H2,1-2H3,(H,23,24)
InChIKeyYQCJXICGINBQLU-UHFFFAOYSA-N
XLogP3.70
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.41
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Methyl 4-(hydrazinecarbonyl)benzoate
CID 596004
Methyl 4-[2-(3-fluorobenzoyl)carbonohydrazonoyl]benzoate
CID 5332657
[2-(2-Benzoylhydrazinyl)-2-oxoethyl] 2-fluorobenzoate
CID 2640551
Ethyl 4-{[2-(3-cyclohexen-1-ylcarbonyl)hydrazino]carbonyl}benzoate
CID 11835257
(+/-)-Methyl 4-(1-amino-2-(2,4,5-trifluorophenyl)ethyl)benzoate
CID 44592443
(R)-methyl 4-(1-amino-2-(2,4,5-trifluorophenyl)ethyl)benzoate
CID 44592444
(4-Carbamoylphenyl)methyl 3,5-bis(trifluoromethyl)benzoate
CID 27355692
3-Phenylpropyl 4-(aminomethyl)benzoate
CID 44365668
2-Phenylethyl 4-(aminomethyl)benzoate
CID 44365669
(S)-methyl 4-(1-amino-2-(2,4,5-trifluorophenyl)ethyl)benzoate
CID 44592445
4'-Aminomethylbiphenyl-3-carboxylic acid methyl ester hydrochloride
CID 73356648
Ethyl (4-hydrazinocarbonyl)benzoate
CID 13351511

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(butylaminocarbamoyl)phenyl]-4-fluorobenzoate?
The IUPAC name of ethyl 3-[4-(butylaminocarbamoyl)phenyl]-4-fluorobenzoate (CID 118418350) is ethyl 3-[4-(butylaminocarbamoyl)phenyl]-4-fluorobenzoate.
What is the SMILES notation for ethyl 3-[4-(butylaminocarbamoyl)phenyl]-4-fluorobenzoate?
The canonical SMILES for ethyl 3-[4-(butylaminocarbamoyl)phenyl]-4-fluorobenzoate is CCCCNNC(=O)c1ccc(-c2cc(C(=O)OCC)ccc2F)cc1.
What is the InChIKey of ethyl 3-[4-(butylaminocarbamoyl)phenyl]-4-fluorobenzoate?
The InChIKey is YQCJXICGINBQLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O3/c1-3-5-12-22-23-19(24)15-8-6-14(7-9-15)17-13-16(10-11-18(17)21)20(25)26-4-2/h6-11,13,22H,3-5,12H2,1-2H3,(H,23,24).
What are the key properties of ethyl 3-[4-(butylaminocarbamoyl)phenyl]-4-fluorobenzoate?
ethyl 3-[4-(butylaminocarbamoyl)phenyl]-4-fluorobenzoate has a molecular weight of 358.41 g/mol, XLogP of 3.70, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(butylaminocarbamoyl)phenyl]-4-fluorobenzoate is sourced from PubChem (CID 118418350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).