3-[(2-cyanophenyl)methoxy]-N-prop-2-ynylbenzamide

C18H14N2O2 — CID 47070755

IUPAC3-[(2-cyanophenyl)methoxy]-N-prop-2-ynylbenzamide
SMILESC#CCNC(=O)c1cccc(OCc2ccccc2C#N)c1
InChIInChI=1S/C18H14N2O2/c1-2-10-20-18(21)14-8-5-9-17(11-14)22-13-16-7-4-3-6-15(16)12-19/h1,3-9,11H,10,13H2,(H,20,21)
InChIKeyQKJBYRSECZFBHB-UHFFFAOYSA-N
MW290.32 g/mol
LogP2.50
Rot. Bonds5

About 3-[(2-cyanophenyl)methoxy]-N-prop-2-ynylbenzamide

3-[(2-cyanophenyl)methoxy]-N-prop-2-ynylbenzamide (PubChem CID 47070755) has the molecular formula C18H14N2O2 and a molecular weight of 290.32 g/mol. Its IUPAC name is 3-[(2-cyanophenyl)methoxy]-N-prop-2-ynylbenzamide.

Molecular Properties

Compound Name3-[(2-cyanophenyl)methoxy]-N-prop-2-ynylbenzamide
PubChem CID47070755
Molecular FormulaC18H14N2O2
Molecular Weight290.32 g/mol
Exact Mass290.11
IUPAC Name3-[(2-cyanophenyl)methoxy]-N-prop-2-ynylbenzamide
SMILESC#CCNC(=O)c1cccc(OCc2ccccc2C#N)c1
InChIInChI=1S/C18H14N2O2/c1-2-10-20-18(21)14-8-5-9-17(11-14)22-13-16-7-4-3-6-15(16)12-19/h1,3-9,11H,10,13H2,(H,20,21)
InChIKeyQKJBYRSECZFBHB-UHFFFAOYSA-N
XLogP2.50
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-cyanophenyl)methoxy]-N-(4-methylphenyl)benzamide
CID 52738677
N-(2-chlorophenyl)-3-[(2-cyanophenyl)methoxy]benzamide
CID 52738882
3-(2-methoxyethoxy)-N-prop-2-ynylbenzamide
CID 60567441
3-[(2-cyanophenyl)methoxy]-N-[3-(4-hydroxyphenyl)propyl]benzamide
CID 86972910
3-[(2-cyanophenyl)methoxy]-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]benzamide
CID 86832339
3-[(2-cyanophenyl)methoxy]-N-(4-methylsulfanylphenyl)benzamide
CID 60572425
3-[(2-cyanophenyl)methoxy]-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide
CID 60571650
3-[(2-cyanophenyl)methoxy]-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide
CID 60572726
N-(3-chloro-4-methoxyphenyl)-3-[(2-cyanophenyl)methoxy]benzamide
CID 52738693
3-[(2-cyanophenyl)methoxy]-N-[(2S)-2-cyanopropyl]-N-methylbenzamide
CID 94783638
4-(phenoxymethyl)-N-prop-2-ynylbenzamide
CID 39737071
3-[(2-bromophenyl)methoxy]-N-propylbenzamide
CID 13176426

Frequently Asked Questions

What is the IUPAC name of 3-[(2-cyanophenyl)methoxy]-N-prop-2-ynylbenzamide?
The IUPAC name of 3-[(2-cyanophenyl)methoxy]-N-prop-2-ynylbenzamide (CID 47070755) is 3-[(2-cyanophenyl)methoxy]-N-prop-2-ynylbenzamide.
What is the SMILES notation for 3-[(2-cyanophenyl)methoxy]-N-prop-2-ynylbenzamide?
The canonical SMILES for 3-[(2-cyanophenyl)methoxy]-N-prop-2-ynylbenzamide is C#CCNC(=O)c1cccc(OCc2ccccc2C#N)c1.
What is the InChIKey of 3-[(2-cyanophenyl)methoxy]-N-prop-2-ynylbenzamide?
The InChIKey is QKJBYRSECZFBHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O2/c1-2-10-20-18(21)14-8-5-9-17(11-14)22-13-16-7-4-3-6-15(16)12-19/h1,3-9,11H,10,13H2,(H,20,21).
What are the key properties of 3-[(2-cyanophenyl)methoxy]-N-prop-2-ynylbenzamide?
3-[(2-cyanophenyl)methoxy]-N-prop-2-ynylbenzamide has a molecular weight of 290.32 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-cyanophenyl)methoxy]-N-prop-2-ynylbenzamide is sourced from PubChem (CID 47070755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).