4-chloro-N-[2-[(1R)-3-cyano-5,5-dimethyl-4-oxocyclohex-2-en-1-yl]ethyl]-N-methylbenzamide

C19H21ClN2O2 — CID 162441658

IUPAC4-chloro-N-[2-[(1R)-3-cyano-5,5-dimethyl-4-oxocyclohex-2-en-1-yl]ethyl]-N-methylbenzamide
SMILESCN(CC[C@@H]1C=C(C#N)C(=O)C(C)(C)C1)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H21ClN2O2/c1-19(2)11-13(10-15(12-21)17(19)23)8-9-22(3)18(24)14-4-6-16(20)7-5-14/h4-7,10,13H,8-9,11H2,1-3H3/t13-/m1/s1
InChIKeyWDXVWJLSMOXJTN-CYBMUJFWSA-N
MW344.84 g/mol
LogP3.87
Rot. Bonds4

About 4-chloro-N-[2-[(1R)-3-cyano-5,5-dimethyl-4-oxocyclohex-2-en-1-yl]ethyl]-N-methylbenzamide

4-chloro-N-[2-[(1R)-3-cyano-5,5-dimethyl-4-oxocyclohex-2-en-1-yl]ethyl]-N-methylbenzamide (PubChem CID 162441658) has the molecular formula C19H21ClN2O2 and a molecular weight of 344.84 g/mol. Its IUPAC name is 4-chloro-N-[2-[(1R)-3-cyano-5,5-dimethyl-4-oxocyclohex-2-en-1-yl]ethyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-chloro-N-[2-[(1R)-3-cyano-5,5-dimethyl-4-oxocyclohex-2-en-1-yl]ethyl]-N-methylbenzamide
PubChem CID162441658
Molecular FormulaC19H21ClN2O2
Molecular Weight344.84 g/mol
Exact Mass344.13
IUPAC Name4-chloro-N-[2-[(1R)-3-cyano-5,5-dimethyl-4-oxocyclohex-2-en-1-yl]ethyl]-N-methylbenzamide
SMILESCN(CC[C@@H]1C=C(C#N)C(=O)C(C)(C)C1)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H21ClN2O2/c1-19(2)11-13(10-15(12-21)17(19)23)8-9-22(3)18(24)14-4-6-16(20)7-5-14/h4-7,10,13H,8-9,11H2,1-3H3/t13-/m1/s1
InChIKeyWDXVWJLSMOXJTN-CYBMUJFWSA-N
XLogP3.87
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.84
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-[(1R)-3-cyano-5,5-dimethyl-4-oxocyclohex-2-en-1-yl]ethyl]-N-methylbenzamide?
The IUPAC name of 4-chloro-N-[2-[(1R)-3-cyano-5,5-dimethyl-4-oxocyclohex-2-en-1-yl]ethyl]-N-methylbenzamide (CID 162441658) is 4-chloro-N-[2-[(1R)-3-cyano-5,5-dimethyl-4-oxocyclohex-2-en-1-yl]ethyl]-N-methylbenzamide.
What is the SMILES notation for 4-chloro-N-[2-[(1R)-3-cyano-5,5-dimethyl-4-oxocyclohex-2-en-1-yl]ethyl]-N-methylbenzamide?
The canonical SMILES for 4-chloro-N-[2-[(1R)-3-cyano-5,5-dimethyl-4-oxocyclohex-2-en-1-yl]ethyl]-N-methylbenzamide is CN(CC[C@@H]1C=C(C#N)C(=O)C(C)(C)C1)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[2-[(1R)-3-cyano-5,5-dimethyl-4-oxocyclohex-2-en-1-yl]ethyl]-N-methylbenzamide?
The InChIKey is WDXVWJLSMOXJTN-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H21ClN2O2/c1-19(2)11-13(10-15(12-21)17(19)23)8-9-22(3)18(24)14-4-6-16(20)7-5-14/h4-7,10,13H,8-9,11H2,1-3H3/t13-/m1/s1.
What are the key properties of 4-chloro-N-[2-[(1R)-3-cyano-5,5-dimethyl-4-oxocyclohex-2-en-1-yl]ethyl]-N-methylbenzamide?
4-chloro-N-[2-[(1R)-3-cyano-5,5-dimethyl-4-oxocyclohex-2-en-1-yl]ethyl]-N-methylbenzamide has a molecular weight of 344.84 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-[(1R)-3-cyano-5,5-dimethyl-4-oxocyclohex-2-en-1-yl]ethyl]-N-methylbenzamide is sourced from PubChem (CID 162441658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).