N-(1-cyanoethyl)-3-[3-(2-fluoroethoxy)-4-prop-2-ynoxyphenyl]propanamide

C17H19FN2O3 — CID 58655010

IUPACN-(1-cyanoethyl)-3-[3-(2-fluoroethoxy)-4-prop-2-ynoxyphenyl]propanamide
SMILESC#CCOc1ccc(CCC(=O)NC(C)C#N)cc1OCCF
InChIInChI=1S/C17H19FN2O3/c1-3-9-22-15-6-4-14(11-16(15)23-10-8-18)5-7-17(21)20-13(2)12-19/h1,4,6,11,13H,5,7-10H2,2H3,(H,20,21)
InChIKeyKBDPCBHDVUWZAF-UHFFFAOYSA-N
MW318.35 g/mol
LogP2.01
Rot. Bonds9

About N-(1-cyanoethyl)-3-[3-(2-fluoroethoxy)-4-prop-2-ynoxyphenyl]propanamide

N-(1-cyanoethyl)-3-[3-(2-fluoroethoxy)-4-prop-2-ynoxyphenyl]propanamide (PubChem CID 58655010) has the molecular formula C17H19FN2O3 and a molecular weight of 318.35 g/mol. Its IUPAC name is N-(1-cyanoethyl)-3-[3-(2-fluoroethoxy)-4-prop-2-ynoxyphenyl]propanamide.

Molecular Properties

Compound NameN-(1-cyanoethyl)-3-[3-(2-fluoroethoxy)-4-prop-2-ynoxyphenyl]propanamide
PubChem CID58655010
Molecular FormulaC17H19FN2O3
Molecular Weight318.35 g/mol
Exact Mass318.14
IUPAC NameN-(1-cyanoethyl)-3-[3-(2-fluoroethoxy)-4-prop-2-ynoxyphenyl]propanamide
SMILESC#CCOc1ccc(CCC(=O)NC(C)C#N)cc1OCCF
InChIInChI=1S/C17H19FN2O3/c1-3-9-22-15-6-4-14(11-16(15)23-10-8-18)5-7-17(21)20-13(2)12-19/h1,4,6,11,13H,5,7-10H2,2H3,(H,20,21)
InChIKeyKBDPCBHDVUWZAF-UHFFFAOYSA-N
XLogP2.01
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3,4-bis(prop-2-ynoxy)phenyl]-N-(1-cyanoethyl)propanamide
CID 58655007
N-(1-cyanoethyl)-3-[3-ethoxy-4-(2-fluoroethoxy)phenyl]propanamide
CID 58655009
N-(1-cyanoethyl)-3-[4-(cyanomethoxy)-3-ethoxyphenyl]propanamide
CID 58655050
N-(cyanomethyl)-3-[3-(fluoromethoxy)-4-prop-2-ynoxyphenyl]propanamide
CID 142980593
N-(cyanomethyl)-3-(3-ethoxy-4-prop-2-ynoxyphenyl)propanamide
CID 142980584
methane;3-(3-methoxy-4-prop-2-ynoxyphenyl)-N-methylpropanamide
CID 143079492
N-(cyanomethyl)-3-[4-(2-fluoroethoxy)-3-methoxyphenyl]propanamide
CID 142980585
N-[(4-chlorophenyl)-cyanomethyl]-3-[4-(2-fluoroethoxy)-3-methoxyphenyl]propanamide
CID 23114945
3-(3,4-diethoxyphenyl)-N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]propanamide
CID 30389269
3-(3-methylsulfanyl-4-prop-2-ynoxyphenyl)propanoic acid
CID 71413686
N-[(4-chloro-3-methylphenyl)methyl]-3-(3-methoxy-4-prop-2-ynoxyphenyl)propanamide
CID 58655122
N-(cyanomethyl)-3-(3-ethoxy-4-prop-2-ynoxyphenyl)-2-fluoropropanamide
CID 142980607

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanoethyl)-3-[3-(2-fluoroethoxy)-4-prop-2-ynoxyphenyl]propanamide?
The IUPAC name of N-(1-cyanoethyl)-3-[3-(2-fluoroethoxy)-4-prop-2-ynoxyphenyl]propanamide (CID 58655010) is N-(1-cyanoethyl)-3-[3-(2-fluoroethoxy)-4-prop-2-ynoxyphenyl]propanamide.
What is the SMILES notation for N-(1-cyanoethyl)-3-[3-(2-fluoroethoxy)-4-prop-2-ynoxyphenyl]propanamide?
The canonical SMILES for N-(1-cyanoethyl)-3-[3-(2-fluoroethoxy)-4-prop-2-ynoxyphenyl]propanamide is C#CCOc1ccc(CCC(=O)NC(C)C#N)cc1OCCF.
What is the InChIKey of N-(1-cyanoethyl)-3-[3-(2-fluoroethoxy)-4-prop-2-ynoxyphenyl]propanamide?
The InChIKey is KBDPCBHDVUWZAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2O3/c1-3-9-22-15-6-4-14(11-16(15)23-10-8-18)5-7-17(21)20-13(2)12-19/h1,4,6,11,13H,5,7-10H2,2H3,(H,20,21).
What are the key properties of N-(1-cyanoethyl)-3-[3-(2-fluoroethoxy)-4-prop-2-ynoxyphenyl]propanamide?
N-(1-cyanoethyl)-3-[3-(2-fluoroethoxy)-4-prop-2-ynoxyphenyl]propanamide has a molecular weight of 318.35 g/mol, XLogP of 2.01, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanoethyl)-3-[3-(2-fluoroethoxy)-4-prop-2-ynoxyphenyl]propanamide is sourced from PubChem (CID 58655010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).