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

C16H18N2O3 — CID 142980584

IUPACN-(cyanomethyl)-3-(3-ethoxy-4-prop-2-ynoxyphenyl)propanamide
SMILESC#CCOc1ccc(CCC(=O)NCC#N)cc1OCC
InChIInChI=1S/C16H18N2O3/c1-3-11-21-14-7-5-13(12-15(14)20-4-2)6-8-16(19)18-10-9-17/h1,5,7,12H,4,6,8,10-11H2,2H3,(H,18,19)
InChIKeyRHAVSNABWHFAPD-UHFFFAOYSA-N
MW286.33 g/mol
LogP1.67
Rot. Bonds8

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

N-(cyanomethyl)-3-(3-ethoxy-4-prop-2-ynoxyphenyl)propanamide (PubChem CID 142980584) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is N-(cyanomethyl)-3-(3-ethoxy-4-prop-2-ynoxyphenyl)propanamide.

Molecular Properties

Compound NameN-(cyanomethyl)-3-(3-ethoxy-4-prop-2-ynoxyphenyl)propanamide
PubChem CID142980584
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC NameN-(cyanomethyl)-3-(3-ethoxy-4-prop-2-ynoxyphenyl)propanamide
SMILESC#CCOc1ccc(CCC(=O)NCC#N)cc1OCC
InChIInChI=1S/C16H18N2O3/c1-3-11-21-14-7-5-13(12-15(14)20-4-2)6-8-16(19)18-10-9-17/h1,5,7,12H,4,6,8,10-11H2,2H3,(H,18,19)
InChIKeyRHAVSNABWHFAPD-UHFFFAOYSA-N
XLogP1.67
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 51.67
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-(fluoromethoxy)-4-prop-2-ynoxyphenyl]propanamide
CID 142980593
N-(cyanomethyl)-3-(3-ethoxy-4-prop-2-ynoxyphenyl)-2-fluoropropanamide
CID 142980607
3-[3,4-bis(prop-2-ynoxy)phenyl]-N-(1-cyanoethyl)propanamide
CID 58655007
N-(1-cyanoethyl)-3-[4-(cyanomethoxy)-3-ethoxyphenyl]propanamide
CID 58655050
methane;3-(3-methoxy-4-prop-2-ynoxyphenyl)-N-methylpropanamide
CID 143079492
3-(4-ethoxy-3-methoxyphenyl)-N-ethylpropanamide
CID 58655084
3-(3-ethoxy-4-methoxyphenyl)-N-ethylpropanamide
CID 58655197
N-(cyanomethyl)-3-[4-(2-fluoroethoxy)-3-methoxyphenyl]propanamide
CID 142980585
3-(3,4-diethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
CID 38001101
3-(3,4-diethoxyphenyl)-N-(2-methylpropyl)propanamide
CID 92680043
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-ethoxy-3-methoxyphenyl)propanamide
CID 19221763
N-(1-cyanoethyl)-3-[3-(2-fluoroethoxy)-4-prop-2-ynoxyphenyl]propanamide
CID 58655010

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-3-(3-ethoxy-4-prop-2-ynoxyphenyl)propanamide?
The IUPAC name of N-(cyanomethyl)-3-(3-ethoxy-4-prop-2-ynoxyphenyl)propanamide (CID 142980584) is N-(cyanomethyl)-3-(3-ethoxy-4-prop-2-ynoxyphenyl)propanamide.
What is the SMILES notation for N-(cyanomethyl)-3-(3-ethoxy-4-prop-2-ynoxyphenyl)propanamide?
The canonical SMILES for N-(cyanomethyl)-3-(3-ethoxy-4-prop-2-ynoxyphenyl)propanamide is C#CCOc1ccc(CCC(=O)NCC#N)cc1OCC.
What is the InChIKey of N-(cyanomethyl)-3-(3-ethoxy-4-prop-2-ynoxyphenyl)propanamide?
The InChIKey is RHAVSNABWHFAPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-3-11-21-14-7-5-13(12-15(14)20-4-2)6-8-16(19)18-10-9-17/h1,5,7,12H,4,6,8,10-11H2,2H3,(H,18,19).
What are the key properties of N-(cyanomethyl)-3-(3-ethoxy-4-prop-2-ynoxyphenyl)propanamide?
N-(cyanomethyl)-3-(3-ethoxy-4-prop-2-ynoxyphenyl)propanamide has a molecular weight of 286.33 g/mol, XLogP of 1.67, 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)propanamide is sourced from PubChem (CID 142980584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).