N-(cyanomethyl)-3-(3-ethoxy-4-prop-2-ynoxyphenyl)-2-fluoropropanamide

C16H17FN2O3 — CID 142980607

IUPACN-(cyanomethyl)-3-(3-ethoxy-4-prop-2-ynoxyphenyl)-2-fluoropropanamide
SMILESC#CCOc1ccc(CC(F)C(=O)NCC#N)cc1OCC
InChIInChI=1S/C16H17FN2O3/c1-3-9-22-14-6-5-12(11-15(14)21-4-2)10-13(17)16(20)19-8-7-18/h1,5-6,11,13H,4,8-10H2,2H3,(H,19,20)
InChIKeyVQXSQKFBYYZNPA-UHFFFAOYSA-N
MW304.32 g/mol
LogP1.62
Rot. Bonds8

About N-(cyanomethyl)-3-(3-ethoxy-4-prop-2-ynoxyphenyl)-2-fluoropropanamide

N-(cyanomethyl)-3-(3-ethoxy-4-prop-2-ynoxyphenyl)-2-fluoropropanamide (PubChem CID 142980607) has the molecular formula C16H17FN2O3 and a molecular weight of 304.32 g/mol. Its IUPAC name is N-(cyanomethyl)-3-(3-ethoxy-4-prop-2-ynoxyphenyl)-2-fluoropropanamide.

Molecular Properties

Compound NameN-(cyanomethyl)-3-(3-ethoxy-4-prop-2-ynoxyphenyl)-2-fluoropropanamide
PubChem CID142980607
Molecular FormulaC16H17FN2O3
Molecular Weight304.32 g/mol
Exact Mass304.12
IUPAC NameN-(cyanomethyl)-3-(3-ethoxy-4-prop-2-ynoxyphenyl)-2-fluoropropanamide
SMILESC#CCOc1ccc(CC(F)C(=O)NCC#N)cc1OCC
InChIInChI=1S/C16H17FN2O3/c1-3-9-22-14-6-5-12(11-15(14)21-4-2)10-13(17)16(20)19-8-7-18/h1,5-6,11,13H,4,8-10H2,2H3,(H,19,20)
InChIKeyVQXSQKFBYYZNPA-UHFFFAOYSA-N
XLogP1.62
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(cyanomethyl)-3-(3-ethoxy-4-prop-2-ynoxyphenyl)propanamide
CID 142980584
N-[(4-chlorophenyl)methyl]-2-fluoro-3-(3-methoxy-4-prop-2-ynoxyphenyl)propanamide
CID 23087644
N-(cyanomethyl)-3-[3-(fluoromethoxy)-4-prop-2-ynoxyphenyl]propanamide
CID 142980593
(2S)-2-ethoxy-3-(4-ethylphenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]propanamide
CID 87499671
(2R)-4-(4-fluorophenyl)-2-hydroxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]butanamide
CID 87258583
N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-3-phenyl-2-prop-2-ynoxypropanamide
CID 87498828
3-[3,4-bis(prop-2-ynoxy)phenyl]-N-(1-cyanoethyl)propanamide
CID 58655007
2-amino-3-(4-ethoxy-3-methoxyphenyl)propanoic acid
CID 54846805
(2R)-2-ethoxy-4-(4-fluorophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]butanamide
CID 87258667
2-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylamino]-2-methylpropan-1-ol;hydrochloride
CID 2990447
5-(3,4-diethoxyphenyl)-4-methylpentan-2-one
CID 83923565
methyl 3-chloro-4-(3,4-diethoxyphenyl)butanoate
CID 82352083

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-3-(3-ethoxy-4-prop-2-ynoxyphenyl)-2-fluoropropanamide?
The IUPAC name of N-(cyanomethyl)-3-(3-ethoxy-4-prop-2-ynoxyphenyl)-2-fluoropropanamide (CID 142980607) is N-(cyanomethyl)-3-(3-ethoxy-4-prop-2-ynoxyphenyl)-2-fluoropropanamide.
What is the SMILES notation for N-(cyanomethyl)-3-(3-ethoxy-4-prop-2-ynoxyphenyl)-2-fluoropropanamide?
The canonical SMILES for N-(cyanomethyl)-3-(3-ethoxy-4-prop-2-ynoxyphenyl)-2-fluoropropanamide is C#CCOc1ccc(CC(F)C(=O)NCC#N)cc1OCC.
What is the InChIKey of N-(cyanomethyl)-3-(3-ethoxy-4-prop-2-ynoxyphenyl)-2-fluoropropanamide?
The InChIKey is VQXSQKFBYYZNPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O3/c1-3-9-22-14-6-5-12(11-15(14)21-4-2)10-13(17)16(20)19-8-7-18/h1,5-6,11,13H,4,8-10H2,2H3,(H,19,20).
What are the key properties of N-(cyanomethyl)-3-(3-ethoxy-4-prop-2-ynoxyphenyl)-2-fluoropropanamide?
N-(cyanomethyl)-3-(3-ethoxy-4-prop-2-ynoxyphenyl)-2-fluoropropanamide has a molecular weight of 304.32 g/mol, XLogP of 1.62, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-3-(3-ethoxy-4-prop-2-ynoxyphenyl)-2-fluoropropanamide is sourced from PubChem (CID 142980607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).