3-chloro-4-(2-cyano-3-ethylphenoxy)-N-(2,2,6,6-tetramethyloxan-4-yl)benzamide

C25H29ClN2O3 — CID 67679488

IUPAC3-chloro-4-(2-cyano-3-ethylphenoxy)-N-(2,2,6,6-tetramethyloxan-4-yl)benzamide
SMILESCCc1cccc(Oc2ccc(C(=O)NC3CC(C)(C)OC(C)(C)C3)cc2Cl)c1C#N
InChIInChI=1S/C25H29ClN2O3/c1-6-16-8-7-9-21(19(16)15-27)30-22-11-10-17(12-20(22)26)23(29)28-18-13-24(2,3)31-25(4,5)14-18/h7-12,18H,6,13-14H2,1-5H3,(H,28,29)
InChIKeyCCHXDKVOSKENSQ-UHFFFAOYSA-N
MW440.97 g/mol
LogP6.03
Rot. Bonds5

About 3-chloro-4-(2-cyano-3-ethylphenoxy)-N-(2,2,6,6-tetramethyloxan-4-yl)benzamide

3-chloro-4-(2-cyano-3-ethylphenoxy)-N-(2,2,6,6-tetramethyloxan-4-yl)benzamide (PubChem CID 67679488) has the molecular formula C25H29ClN2O3 and a molecular weight of 440.97 g/mol. Its IUPAC name is 3-chloro-4-(2-cyano-3-ethylphenoxy)-N-(2,2,6,6-tetramethyloxan-4-yl)benzamide.

Molecular Properties

Compound Name3-chloro-4-(2-cyano-3-ethylphenoxy)-N-(2,2,6,6-tetramethyloxan-4-yl)benzamide
PubChem CID67679488
Molecular FormulaC25H29ClN2O3
Molecular Weight440.97 g/mol
Exact Mass440.19
IUPAC Name3-chloro-4-(2-cyano-3-ethylphenoxy)-N-(2,2,6,6-tetramethyloxan-4-yl)benzamide
SMILESCCc1cccc(Oc2ccc(C(=O)NC3CC(C)(C)OC(C)(C)C3)cc2Cl)c1C#N
InChIInChI=1S/C25H29ClN2O3/c1-6-16-8-7-9-21(19(16)15-27)30-22-11-10-17(12-20(22)26)23(29)28-18-13-24(2,3)31-25(4,5)14-18/h7-12,18H,6,13-14H2,1-5H3,(H,28,29)
InChIKeyCCHXDKVOSKENSQ-UHFFFAOYSA-N
XLogP6.03
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.97
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-(2-amino-2-oxoethyl)-2-cyanophenoxy]-3-chloro-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide
CID 67679263
3-chloro-4-[2-cyano-3-(2-methoxy-4-pyridinyl)phenoxy]-N-(2,2,6,6-tetramethyloxan-4-yl)benzamide
CID 123918769
3-chloro-4-[2-cyano-3-(2-piperazin-1-ylpyrimidin-5-yl)phenoxy]-N-(2,2,6,6-tetramethyloxan-4-yl)benzamide
CID 67679497
3-chloro-4-(2-cyanophenoxy)-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide
CID 57344336
4-(3-bromo-2-cyanophenoxy)-3-chloro-N-piperidin-4-ylbenzamide
CID 67679393
3-chloro-4-(2-cyanophenoxy)-N-[1-(2-hydroxyethyl)-2,2,6,6-tetramethylpiperidin-4-yl]benzamide
CID 90655839
4-[3-(5-amino-3-pyridinyl)-2-cyanophenoxy]-3-chloro-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide
CID 67678986
3-chloro-4-[2-cyano-3-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]phenoxy]-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide
CID 123404581
3-chloro-4-(2-methylphenoxy)-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide
CID 67678992
3-chloro-4-(2-cyano-3-pyridazin-4-ylphenoxy)benzoic acid;2-[2-chloro-4-[2-(2,2,6,6-tetramethyloxan-4-yl)acetyl]phenoxy]-6-pyridazin-4-ylbenzonitrile;2,2,6,6-tetramethyloxan-4-amine
CID 157104094
2-ethyl-6-[2-methyl-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]benzonitrile
CID 159430508
3-chloro-4-[(3-cyano-2-pyridinyl)oxy]-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide
CID 123882526

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(2-cyano-3-ethylphenoxy)-N-(2,2,6,6-tetramethyloxan-4-yl)benzamide?
The IUPAC name of 3-chloro-4-(2-cyano-3-ethylphenoxy)-N-(2,2,6,6-tetramethyloxan-4-yl)benzamide (CID 67679488) is 3-chloro-4-(2-cyano-3-ethylphenoxy)-N-(2,2,6,6-tetramethyloxan-4-yl)benzamide.
What is the SMILES notation for 3-chloro-4-(2-cyano-3-ethylphenoxy)-N-(2,2,6,6-tetramethyloxan-4-yl)benzamide?
The canonical SMILES for 3-chloro-4-(2-cyano-3-ethylphenoxy)-N-(2,2,6,6-tetramethyloxan-4-yl)benzamide is CCc1cccc(Oc2ccc(C(=O)NC3CC(C)(C)OC(C)(C)C3)cc2Cl)c1C#N.
What is the InChIKey of 3-chloro-4-(2-cyano-3-ethylphenoxy)-N-(2,2,6,6-tetramethyloxan-4-yl)benzamide?
The InChIKey is CCHXDKVOSKENSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN2O3/c1-6-16-8-7-9-21(19(16)15-27)30-22-11-10-17(12-20(22)26)23(29)28-18-13-24(2,3)31-25(4,5)14-18/h7-12,18H,6,13-14H2,1-5H3,(H,28,29).
What are the key properties of 3-chloro-4-(2-cyano-3-ethylphenoxy)-N-(2,2,6,6-tetramethyloxan-4-yl)benzamide?
3-chloro-4-(2-cyano-3-ethylphenoxy)-N-(2,2,6,6-tetramethyloxan-4-yl)benzamide has a molecular weight of 440.97 g/mol, XLogP of 6.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(2-cyano-3-ethylphenoxy)-N-(2,2,6,6-tetramethyloxan-4-yl)benzamide is sourced from PubChem (CID 67679488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).