3-cyano-N-[4-(2-methoxyphenoxy)but-2-ynyl]benzamide

C19H16N2O3 — CID 71802933

IUPAC3-cyano-N-[4-(2-methoxyphenoxy)but-2-ynyl]benzamide
SMILESCOc1ccccc1OCC#CCNC(=O)c1cccc(C#N)c1
InChIInChI=1S/C19H16N2O3/c1-23-17-9-2-3-10-18(17)24-12-5-4-11-21-19(22)16-8-6-7-15(13-16)14-20/h2-3,6-10,13H,11-12H2,1H3,(H,21,22)
InChIKeyCNUVDDCXDBVYNP-UHFFFAOYSA-N
MW320.35 g/mol
LogP2.38
Rot. Bonds5

About 3-cyano-N-[4-(2-methoxyphenoxy)but-2-ynyl]benzamide

3-cyano-N-[4-(2-methoxyphenoxy)but-2-ynyl]benzamide (PubChem CID 71802933) has the molecular formula C19H16N2O3 and a molecular weight of 320.35 g/mol. Its IUPAC name is 3-cyano-N-[4-(2-methoxyphenoxy)but-2-ynyl]benzamide.

Molecular Properties

Compound Name3-cyano-N-[4-(2-methoxyphenoxy)but-2-ynyl]benzamide
PubChem CID71802933
Molecular FormulaC19H16N2O3
Molecular Weight320.35 g/mol
Exact Mass320.12
IUPAC Name3-cyano-N-[4-(2-methoxyphenoxy)but-2-ynyl]benzamide
SMILESCOc1ccccc1OCC#CCNC(=O)c1cccc(C#N)c1
InChIInChI=1S/C19H16N2O3/c1-23-17-9-2-3-10-18(17)24-12-5-4-11-21-19(22)16-8-6-7-15(13-16)14-20/h2-3,6-10,13H,11-12H2,1H3,(H,21,22)
InChIKeyCNUVDDCXDBVYNP-UHFFFAOYSA-N
XLogP2.38
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 52.38
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-cyano-N-[4-(2,4-difluorophenoxy)but-2-ynyl]benzamide
CID 90577816
N-[4-(2-chlorophenoxy)but-2-ynyl]-3,4-dimethoxybenzamide
CID 90574822
3-cyano-N-(2-methoxyethyl)benzamide
CID 24698142
N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-3-cyanobenzamide
CID 71803149
N-[4-(2-methoxyphenoxy)but-2-ynyl]-4-methyl-3-nitrobenzamide
CID 90575574
N'-(3-cyanobenzoyl)-3-methoxy-4-propoxybenzohydrazide
CID 9440251
3-cyano-N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]benzamide
CID 90613283
3-cyano-N-[2-(cyanomethoxy)phenyl]benzamide
CID 43369330
4-butoxy-N'-(3-cyanobenzoyl)-3-methoxybenzohydrazide
CID 9440115
N-[4-(2-methoxyphenoxy)but-2-ynyl]-3-(2-methoxyphenyl)-1-methylpyrazole-5-carboxamide
CID 90575671
N-[3-(2-chlorophenyl)prop-2-ynyl]-3-cyanobenzamide
CID 90548803
3-cyano-N-(2-oxopropyl)benzamide
CID 64997343

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[4-(2-methoxyphenoxy)but-2-ynyl]benzamide?
The IUPAC name of 3-cyano-N-[4-(2-methoxyphenoxy)but-2-ynyl]benzamide (CID 71802933) is 3-cyano-N-[4-(2-methoxyphenoxy)but-2-ynyl]benzamide.
What is the SMILES notation for 3-cyano-N-[4-(2-methoxyphenoxy)but-2-ynyl]benzamide?
The canonical SMILES for 3-cyano-N-[4-(2-methoxyphenoxy)but-2-ynyl]benzamide is COc1ccccc1OCC#CCNC(=O)c1cccc(C#N)c1.
What is the InChIKey of 3-cyano-N-[4-(2-methoxyphenoxy)but-2-ynyl]benzamide?
The InChIKey is CNUVDDCXDBVYNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O3/c1-23-17-9-2-3-10-18(17)24-12-5-4-11-21-19(22)16-8-6-7-15(13-16)14-20/h2-3,6-10,13H,11-12H2,1H3,(H,21,22).
What are the key properties of 3-cyano-N-[4-(2-methoxyphenoxy)but-2-ynyl]benzamide?
3-cyano-N-[4-(2-methoxyphenoxy)but-2-ynyl]benzamide has a molecular weight of 320.35 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[4-(2-methoxyphenoxy)but-2-ynyl]benzamide is sourced from PubChem (CID 71802933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).