3-[(2-cyanophenyl)methoxy]-N-[(2S)-2-cyanopropyl]-N-methylbenzamide

C20H19N3O2 — CID 94783638

IUPAC3-[(2-cyanophenyl)methoxy]-N-[(2S)-2-cyanopropyl]-N-methylbenzamide
SMILESC[C@H](C#N)CN(C)C(=O)c1cccc(OCc2ccccc2C#N)c1
InChIInChI=1S/C20H19N3O2/c1-15(11-21)13-23(2)20(24)16-8-5-9-19(10-16)25-14-18-7-4-3-6-17(18)12-22/h3-10,15H,13-14H2,1-2H3/t15-/m1/s1
InChIKeyBQUNKTFWLMHFKZ-OAHLLOKOSA-N
MW333.39 g/mol
LogP3.37
Rot. Bonds6

About 3-[(2-cyanophenyl)methoxy]-N-[(2S)-2-cyanopropyl]-N-methylbenzamide

3-[(2-cyanophenyl)methoxy]-N-[(2S)-2-cyanopropyl]-N-methylbenzamide (PubChem CID 94783638) has the molecular formula C20H19N3O2 and a molecular weight of 333.39 g/mol. Its IUPAC name is 3-[(2-cyanophenyl)methoxy]-N-[(2S)-2-cyanopropyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[(2-cyanophenyl)methoxy]-N-[(2S)-2-cyanopropyl]-N-methylbenzamide
PubChem CID94783638
Molecular FormulaC20H19N3O2
Molecular Weight333.39 g/mol
Exact Mass333.15
IUPAC Name3-[(2-cyanophenyl)methoxy]-N-[(2S)-2-cyanopropyl]-N-methylbenzamide
SMILESC[C@H](C#N)CN(C)C(=O)c1cccc(OCc2ccccc2C#N)c1
InChIInChI=1S/C20H19N3O2/c1-15(11-21)13-23(2)20(24)16-8-5-9-19(10-16)25-14-18-7-4-3-6-17(18)12-22/h3-10,15H,13-14H2,1-2H3/t15-/m1/s1
InChIKeyBQUNKTFWLMHFKZ-OAHLLOKOSA-N
XLogP3.37
TPSA77.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 55124980
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N-(2-cyanopropyl)-N-methylnaphthalene-2-carboxamide
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3-[(2-cyanophenyl)methoxy]-N-prop-2-ynylbenzamide
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3-[(2-chlorophenyl)methoxy]-N,N-dimethylbenzamide
CID 13176467
3-[(2-cyanophenyl)methoxy]-N-(4-methylphenyl)benzamide
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3-[(2-cyanophenyl)methoxy]-N-[3-(4-hydroxyphenyl)propyl]benzamide
CID 86972910
4-cyano-N-(2-cyanopropyl)-N-methylbenzamide
CID 47205390
N-(2-cyanopropyl)-2-fluoro-N-methylpyridine-4-carboxamide
CID 61293660
N-(2-chlorophenyl)-3-[(2-cyanophenyl)methoxy]benzamide
CID 52738882
3-[(2-cyanophenyl)methoxy]-N-(4-methylsulfanylphenyl)benzamide
CID 60572425
2-[(3-methyl-4-propan-2-ylphenoxy)methyl]benzonitrile
CID 22688246

Frequently Asked Questions

What is the IUPAC name of 3-[(2-cyanophenyl)methoxy]-N-[(2S)-2-cyanopropyl]-N-methylbenzamide?
The IUPAC name of 3-[(2-cyanophenyl)methoxy]-N-[(2S)-2-cyanopropyl]-N-methylbenzamide (CID 94783638) is 3-[(2-cyanophenyl)methoxy]-N-[(2S)-2-cyanopropyl]-N-methylbenzamide.
What is the SMILES notation for 3-[(2-cyanophenyl)methoxy]-N-[(2S)-2-cyanopropyl]-N-methylbenzamide?
The canonical SMILES for 3-[(2-cyanophenyl)methoxy]-N-[(2S)-2-cyanopropyl]-N-methylbenzamide is C[C@H](C#N)CN(C)C(=O)c1cccc(OCc2ccccc2C#N)c1.
What is the InChIKey of 3-[(2-cyanophenyl)methoxy]-N-[(2S)-2-cyanopropyl]-N-methylbenzamide?
The InChIKey is BQUNKTFWLMHFKZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H19N3O2/c1-15(11-21)13-23(2)20(24)16-8-5-9-19(10-16)25-14-18-7-4-3-6-17(18)12-22/h3-10,15H,13-14H2,1-2H3/t15-/m1/s1.
What are the key properties of 3-[(2-cyanophenyl)methoxy]-N-[(2S)-2-cyanopropyl]-N-methylbenzamide?
3-[(2-cyanophenyl)methoxy]-N-[(2S)-2-cyanopropyl]-N-methylbenzamide has a molecular weight of 333.39 g/mol, XLogP of 3.37, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-cyanophenyl)methoxy]-N-[(2S)-2-cyanopropyl]-N-methylbenzamide is sourced from PubChem (CID 94783638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).