3-[(4-cyanophenoxy)methyl]-N-methyl-N-(4-prop-2-ynoxyphenyl)benzamide

C25H20N2O3 — CID 86954216

IUPAC3-[(4-cyanophenoxy)methyl]-N-methyl-N-(4-prop-2-ynoxyphenyl)benzamide
SMILESC#CCOc1ccc(N(C)C(=O)c2cccc(COc3ccc(C#N)cc3)c2)cc1
InChIInChI=1S/C25H20N2O3/c1-3-15-29-23-13-9-22(10-14-23)27(2)25(28)21-6-4-5-20(16-21)18-30-24-11-7-19(17-26)8-12-24/h1,4-14,16H,15,18H2,2H3
InChIKeyWOLACVQKTKYQCE-UHFFFAOYSA-N
MW396.45 g/mol
LogP4.43
Rot. Bonds7

About 3-[(4-cyanophenoxy)methyl]-N-methyl-N-(4-prop-2-ynoxyphenyl)benzamide

3-[(4-cyanophenoxy)methyl]-N-methyl-N-(4-prop-2-ynoxyphenyl)benzamide (PubChem CID 86954216) has the molecular formula C25H20N2O3 and a molecular weight of 396.45 g/mol. Its IUPAC name is 3-[(4-cyanophenoxy)methyl]-N-methyl-N-(4-prop-2-ynoxyphenyl)benzamide.

Molecular Properties

Compound Name3-[(4-cyanophenoxy)methyl]-N-methyl-N-(4-prop-2-ynoxyphenyl)benzamide
PubChem CID86954216
Molecular FormulaC25H20N2O3
Molecular Weight396.45 g/mol
Exact Mass396.15
IUPAC Name3-[(4-cyanophenoxy)methyl]-N-methyl-N-(4-prop-2-ynoxyphenyl)benzamide
SMILESC#CCOc1ccc(N(C)C(=O)c2cccc(COc3ccc(C#N)cc3)c2)cc1
InChIInChI=1S/C25H20N2O3/c1-3-15-29-23-13-9-22(10-14-23)27(2)25(28)21-6-4-5-20(16-21)18-30-24-11-7-19(17-26)8-12-24/h1,4-14,16H,15,18H2,2H3
InChIKeyWOLACVQKTKYQCE-UHFFFAOYSA-N
XLogP4.43
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-N-(4-prop-2-ynoxyphenyl)-3-pyrrol-1-ylbenzamide
CID 86900039
N-(4-cyanophenyl)-3-methoxy-N-methylbenzamide
CID 62982758
4-[(3-acetylphenyl)methoxy]benzonitrile;diiodovanadium
CID 159145288
N-(4-cyanophenyl)-3-(dimethylamino)-N-methylbenzamide
CID 62983461
4-[[3-(dimethylamino)phenyl]methoxy]benzonitrile
CID 82245048
N-(4-cyanophenyl)-N-methyl-3-sulfanylbenzamide
CID 107028997
3-[(3-cyanophenoxy)methyl]-N-[(2S)-1-cyanopropan-2-yl]-N-methylbenzamide
CID 96551226
4-ethoxy-N,3-dimethyl-N-(4-prop-2-ynoxyphenyl)benzamide
CID 86938319
2-cyano-N-methyl-N-(4-phenylmethoxyphenyl)acetamide
CID 99824506
4-[(3-methylphenyl)methoxy]benzonitrile
CID 2226315
ethane;4-[[3-(phenoxymethyl)phenyl]methoxy]benzonitrile
CID 91060810
3-[(4-cyanophenoxy)methyl]-N-[(1-hydroxycyclobutyl)methyl]benzamide
CID 111539373

Frequently Asked Questions

What is the IUPAC name of 3-[(4-cyanophenoxy)methyl]-N-methyl-N-(4-prop-2-ynoxyphenyl)benzamide?
The IUPAC name of 3-[(4-cyanophenoxy)methyl]-N-methyl-N-(4-prop-2-ynoxyphenyl)benzamide (CID 86954216) is 3-[(4-cyanophenoxy)methyl]-N-methyl-N-(4-prop-2-ynoxyphenyl)benzamide.
What is the SMILES notation for 3-[(4-cyanophenoxy)methyl]-N-methyl-N-(4-prop-2-ynoxyphenyl)benzamide?
The canonical SMILES for 3-[(4-cyanophenoxy)methyl]-N-methyl-N-(4-prop-2-ynoxyphenyl)benzamide is C#CCOc1ccc(N(C)C(=O)c2cccc(COc3ccc(C#N)cc3)c2)cc1.
What is the InChIKey of 3-[(4-cyanophenoxy)methyl]-N-methyl-N-(4-prop-2-ynoxyphenyl)benzamide?
The InChIKey is WOLACVQKTKYQCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O3/c1-3-15-29-23-13-9-22(10-14-23)27(2)25(28)21-6-4-5-20(16-21)18-30-24-11-7-19(17-26)8-12-24/h1,4-14,16H,15,18H2,2H3.
What are the key properties of 3-[(4-cyanophenoxy)methyl]-N-methyl-N-(4-prop-2-ynoxyphenyl)benzamide?
3-[(4-cyanophenoxy)methyl]-N-methyl-N-(4-prop-2-ynoxyphenyl)benzamide has a molecular weight of 396.45 g/mol, XLogP of 4.43, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-cyanophenoxy)methyl]-N-methyl-N-(4-prop-2-ynoxyphenyl)benzamide is sourced from PubChem (CID 86954216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).