3-(cyanomethyl)-N-(3-ethoxypropyl)benzamide

C14H18N2O2 — CID 82179019

IUPAC3-(cyanomethyl)-N-(3-ethoxypropyl)benzamide
SMILESCCOCCCNC(=O)c1cccc(CC#N)c1
InChIInChI=1S/C14H18N2O2/c1-2-18-10-4-9-16-14(17)13-6-3-5-12(11-13)7-8-15/h3,5-6,11H,2,4,7,9-10H2,1H3,(H,16,17)
InChIKeyNQAFABPZSPYULC-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.91
Rot. Bonds7

About 3-(cyanomethyl)-N-(3-ethoxypropyl)benzamide

3-(cyanomethyl)-N-(3-ethoxypropyl)benzamide (PubChem CID 82179019) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 3-(cyanomethyl)-N-(3-ethoxypropyl)benzamide.

Molecular Properties

Compound Name3-(cyanomethyl)-N-(3-ethoxypropyl)benzamide
PubChem CID82179019
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name3-(cyanomethyl)-N-(3-ethoxypropyl)benzamide
SMILESCCOCCCNC(=O)c1cccc(CC#N)c1
InChIInChI=1S/C14H18N2O2/c1-2-18-10-4-9-16-14(17)13-6-3-5-12(11-13)7-8-15/h3,5-6,11H,2,4,7,9-10H2,1H3,(H,16,17)
InChIKeyNQAFABPZSPYULC-UHFFFAOYSA-N
XLogP1.91
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(cyanomethyl)-N-(2-methoxyethyl)benzamide
CID 59900568
3-(cyanomethyl)-N-propylbenzamide
CID 82178980
3-(cyanomethyl)-N-(2-hydroxyethyl)benzamide
CID 78885620
3-(cyanomethyl)-N-[2-(diethylamino)ethyl]benzamide
CID 82179015
N-(3-ethoxypropyl)-3-(3-hydroxyprop-1-ynyl)benzamide
CID 60816695
3-cyano-N-(2-ethoxyethyl)benzamide
CID 43591437
3-(cyanomethyl)-N-methylbenzamide
CID 69441046
4-cyano-N-(3-ethoxypropyl)benzamide
CID 24708113
3-(2-aminoethyl)-N-(2-ethoxyethyl)benzamide
CID 55090903
3-(cyanomethyl)benzohydrazide
CID 68715824
3-[(2-aminoacetyl)amino]-N-(3-ethoxypropyl)benzamide
CID 119286252
1-[[3-[(4-cyanophenoxy)methyl]benzoyl]amino]-3-(3-ethoxypropyl)thiourea
CID 19581728

Frequently Asked Questions

What is the IUPAC name of 3-(cyanomethyl)-N-(3-ethoxypropyl)benzamide?
The IUPAC name of 3-(cyanomethyl)-N-(3-ethoxypropyl)benzamide (CID 82179019) is 3-(cyanomethyl)-N-(3-ethoxypropyl)benzamide.
What is the SMILES notation for 3-(cyanomethyl)-N-(3-ethoxypropyl)benzamide?
The canonical SMILES for 3-(cyanomethyl)-N-(3-ethoxypropyl)benzamide is CCOCCCNC(=O)c1cccc(CC#N)c1.
What is the InChIKey of 3-(cyanomethyl)-N-(3-ethoxypropyl)benzamide?
The InChIKey is NQAFABPZSPYULC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-2-18-10-4-9-16-14(17)13-6-3-5-12(11-13)7-8-15/h3,5-6,11H,2,4,7,9-10H2,1H3,(H,16,17).
What are the key properties of 3-(cyanomethyl)-N-(3-ethoxypropyl)benzamide?
3-(cyanomethyl)-N-(3-ethoxypropyl)benzamide has a molecular weight of 246.31 g/mol, XLogP of 1.91, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyanomethyl)-N-(3-ethoxypropyl)benzamide is sourced from PubChem (CID 82179019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).