N-[(2S,4R,6S)-2-(3-cyanophenyl)-6-ethyloxan-4-yl]benzamide

C21H22N2O2 — CID 50960702

IUPACN-[(2S,4R,6S)-2-(3-cyanophenyl)-6-ethyloxan-4-yl]benzamide
SMILESCC[C@H]1C[C@@H](NC(=O)c2ccccc2)C[C@@H](c2cccc(C#N)c2)O1
InChIInChI=1S/C21H22N2O2/c1-2-19-12-18(23-21(24)16-8-4-3-5-9-16)13-20(25-19)17-10-6-7-15(11-17)14-22/h3-11,18-20H,2,12-13H2,1H3,(H,23,24)/t18-,19+,20+/m1/s1
InChIKeyQHIXZCBFQPUHFW-AABGKKOBSA-N
MW334.42 g/mol
LogP3.99
Rot. Bonds4

About N-[(2S,4R,6S)-2-(3-cyanophenyl)-6-ethyloxan-4-yl]benzamide

N-[(2S,4R,6S)-2-(3-cyanophenyl)-6-ethyloxan-4-yl]benzamide (PubChem CID 50960702) has the molecular formula C21H22N2O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is N-[(2S,4R,6S)-2-(3-cyanophenyl)-6-ethyloxan-4-yl]benzamide.

Molecular Properties

Compound NameN-[(2S,4R,6S)-2-(3-cyanophenyl)-6-ethyloxan-4-yl]benzamide
PubChem CID50960702
Molecular FormulaC21H22N2O2
Molecular Weight334.42 g/mol
Exact Mass334.17
IUPAC NameN-[(2S,4R,6S)-2-(3-cyanophenyl)-6-ethyloxan-4-yl]benzamide
SMILESCC[C@H]1C[C@@H](NC(=O)c2ccccc2)C[C@@H](c2cccc(C#N)c2)O1
InChIInChI=1S/C21H22N2O2/c1-2-19-12-18(23-21(24)16-8-4-3-5-9-16)13-20(25-19)17-10-6-7-15(11-17)14-22/h3-11,18-20H,2,12-13H2,1H3,(H,23,24)/t18-,19+,20+/m1/s1
InChIKeyQHIXZCBFQPUHFW-AABGKKOBSA-N
XLogP3.99
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2S,4R,6S)-2-ethyl-6-(2-methylphenyl)oxan-4-yl]benzamide
CID 50957827
3-cyano-N-[(1S,3S,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]benzamide
CID 98783757
N-(1-acetylpiperidin-4-yl)-3-cyanobenzamide
CID 46612755
N-[(2S,4R,6S)-2-benzyl-6-(1-methylimidazol-2-yl)oxan-4-yl]benzamide
CID 50961972
3-cyano-N-(1,2,3,4-tetrahydronaphthalen-2-yl)benzamide
CID 60630273
N-(1-acetylpyrrolidin-3-yl)-3-cyanobenzamide
CID 110871344
4-cyano-N-(3-ethoxycyclobutyl)benzamide
CID 102610611
3-cyano-N-(3,3-dimethylcyclopentyl)benzamide
CID 115880768
4-cyano-N-(3,5-dimethylcyclohexyl)benzamide
CID 64724364
N-[(3S,7R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-cyanobenzamide
CID 155505913
N-[(3R)-1-benzyl-5-oxopyrrolidin-3-yl]-3-cyanobenzamide
CID 95334504
3-cyano-N-(2-oxoazepan-4-yl)benzamide
CID 19090425

Frequently Asked Questions

What is the IUPAC name of N-[(2S,4R,6S)-2-(3-cyanophenyl)-6-ethyloxan-4-yl]benzamide?
The IUPAC name of N-[(2S,4R,6S)-2-(3-cyanophenyl)-6-ethyloxan-4-yl]benzamide (CID 50960702) is N-[(2S,4R,6S)-2-(3-cyanophenyl)-6-ethyloxan-4-yl]benzamide.
What is the SMILES notation for N-[(2S,4R,6S)-2-(3-cyanophenyl)-6-ethyloxan-4-yl]benzamide?
The canonical SMILES for N-[(2S,4R,6S)-2-(3-cyanophenyl)-6-ethyloxan-4-yl]benzamide is CC[C@H]1C[C@@H](NC(=O)c2ccccc2)C[C@@H](c2cccc(C#N)c2)O1.
What is the InChIKey of N-[(2S,4R,6S)-2-(3-cyanophenyl)-6-ethyloxan-4-yl]benzamide?
The InChIKey is QHIXZCBFQPUHFW-AABGKKOBSA-N. The full InChI is InChI=1S/C21H22N2O2/c1-2-19-12-18(23-21(24)16-8-4-3-5-9-16)13-20(25-19)17-10-6-7-15(11-17)14-22/h3-11,18-20H,2,12-13H2,1H3,(H,23,24)/t18-,19+,20+/m1/s1.
What are the key properties of N-[(2S,4R,6S)-2-(3-cyanophenyl)-6-ethyloxan-4-yl]benzamide?
N-[(2S,4R,6S)-2-(3-cyanophenyl)-6-ethyloxan-4-yl]benzamide has a molecular weight of 334.42 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,4R,6S)-2-(3-cyanophenyl)-6-ethyloxan-4-yl]benzamide is sourced from PubChem (CID 50960702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).