N-(2-ethoxyethyl)-3-fluoro-4-(4-hydroxybut-1-ynyl)-N-methylbenzamide

C16H20FNO3 — CID 81036224

IUPACN-(2-ethoxyethyl)-3-fluoro-4-(4-hydroxybut-1-ynyl)-N-methylbenzamide
SMILESCCOCCN(C)C(=O)c1ccc(C#CCCO)c(F)c1
InChIInChI=1S/C16H20FNO3/c1-3-21-11-9-18(2)16(20)14-8-7-13(15(17)12-14)6-4-5-10-19/h7-8,12,19H,3,5,9-11H2,1-2H3
InChIKeyTVESKRQHBDVRHS-UHFFFAOYSA-N
MW293.34 g/mol
LogP1.67
Rot. Bonds6

About N-(2-ethoxyethyl)-3-fluoro-4-(4-hydroxybut-1-ynyl)-N-methylbenzamide

N-(2-ethoxyethyl)-3-fluoro-4-(4-hydroxybut-1-ynyl)-N-methylbenzamide (PubChem CID 81036224) has the molecular formula C16H20FNO3 and a molecular weight of 293.34 g/mol. Its IUPAC name is N-(2-ethoxyethyl)-3-fluoro-4-(4-hydroxybut-1-ynyl)-N-methylbenzamide.

Molecular Properties

Compound NameN-(2-ethoxyethyl)-3-fluoro-4-(4-hydroxybut-1-ynyl)-N-methylbenzamide
PubChem CID81036224
Molecular FormulaC16H20FNO3
Molecular Weight293.34 g/mol
Exact Mass293.14
IUPAC NameN-(2-ethoxyethyl)-3-fluoro-4-(4-hydroxybut-1-ynyl)-N-methylbenzamide
SMILESCCOCCN(C)C(=O)c1ccc(C#CCCO)c(F)c1
InChIInChI=1S/C16H20FNO3/c1-3-21-11-9-18(2)16(20)14-8-7-13(15(17)12-14)6-4-5-10-19/h7-8,12,19H,3,5,9-11H2,1-2H3
InChIKeyTVESKRQHBDVRHS-UHFFFAOYSA-N
XLogP1.67
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-4-(4-hydroxybut-1-ynyl)-N-methyl-N-(2-methylsulfanylethyl)benzamide
CID 115986816
N-(1-cyanopropan-2-yl)-3-fluoro-4-(4-hydroxybut-1-ynyl)-N-methylbenzamide
CID 63228453
3-chloro-4-(4-hydroxybut-1-ynyl)-N-(3-methoxypropyl)-N-methylbenzamide
CID 81293128
(E)-3-[4-[2-ethoxyethyl(methyl)carbamoyl]-2-fluorophenyl]prop-2-enoic acid
CID 81043892
N-[2-(dimethylamino)ethyl]-3-(4-hydroxybut-1-ynyl)-N,4-dimethylbenzamide
CID 81459793
4-fluoro-2-(4-hydroxybut-1-ynyl)-N-(2-methoxyethyl)-N-methylbenzamide
CID 61428502
4-[bis(2-ethoxyethyl)amino]-2-fluorobenzonitrile
CID 82966288
4-bromo-N-(2-ethoxyethyl)-N-methyl-3-nitrobenzamide
CID 81058314
3-amino-N-(2-ethoxyethyl)-N,4-dimethylbenzamide
CID 81052864
N-(2-ethoxyethyl)-N-methylbenzamide
CID 81074695
N-(2-ethoxyethyl)-3-(3-hydroxyprop-1-ynyl)-N-methylthiophene-2-carboxamide
CID 81062453
N-(3-ethoxypropyl)-5-fluoro-2-(4-hydroxybut-1-ynyl)benzamide
CID 60816584

Frequently Asked Questions

What is the IUPAC name of N-(2-ethoxyethyl)-3-fluoro-4-(4-hydroxybut-1-ynyl)-N-methylbenzamide?
The IUPAC name of N-(2-ethoxyethyl)-3-fluoro-4-(4-hydroxybut-1-ynyl)-N-methylbenzamide (CID 81036224) is N-(2-ethoxyethyl)-3-fluoro-4-(4-hydroxybut-1-ynyl)-N-methylbenzamide.
What is the SMILES notation for N-(2-ethoxyethyl)-3-fluoro-4-(4-hydroxybut-1-ynyl)-N-methylbenzamide?
The canonical SMILES for N-(2-ethoxyethyl)-3-fluoro-4-(4-hydroxybut-1-ynyl)-N-methylbenzamide is CCOCCN(C)C(=O)c1ccc(C#CCCO)c(F)c1.
What is the InChIKey of N-(2-ethoxyethyl)-3-fluoro-4-(4-hydroxybut-1-ynyl)-N-methylbenzamide?
The InChIKey is TVESKRQHBDVRHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FNO3/c1-3-21-11-9-18(2)16(20)14-8-7-13(15(17)12-14)6-4-5-10-19/h7-8,12,19H,3,5,9-11H2,1-2H3.
What are the key properties of N-(2-ethoxyethyl)-3-fluoro-4-(4-hydroxybut-1-ynyl)-N-methylbenzamide?
N-(2-ethoxyethyl)-3-fluoro-4-(4-hydroxybut-1-ynyl)-N-methylbenzamide has a molecular weight of 293.34 g/mol, XLogP of 1.67, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethoxyethyl)-3-fluoro-4-(4-hydroxybut-1-ynyl)-N-methylbenzamide is sourced from PubChem (CID 81036224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).