N-[2-(3-cyano-5,5-dimethyl-4-oxocyclohex-2-en-1-yl)ethyl]-N,5-dimethyl-1,2-oxazole-3-carboxamide

C17H21N3O3 — CID 162442106

IUPACN-[2-(3-cyano-5,5-dimethyl-4-oxocyclohex-2-en-1-yl)ethyl]-N,5-dimethyl-1,2-oxazole-3-carboxamide
SMILESCc1cc(C(=O)N(C)CCC2C=C(C#N)C(=O)C(C)(C)C2)no1
InChIInChI=1S/C17H21N3O3/c1-11-7-14(19-23-11)16(22)20(4)6-5-12-8-13(10-18)15(21)17(2,3)9-12/h7-8,12H,5-6,9H2,1-4H3
InChIKeyIZIXJOBDCRNEEE-UHFFFAOYSA-N
MW315.37 g/mol
LogP2.51
Rot. Bonds4

About N-[2-(3-cyano-5,5-dimethyl-4-oxocyclohex-2-en-1-yl)ethyl]-N,5-dimethyl-1,2-oxazole-3-carboxamide

N-[2-(3-cyano-5,5-dimethyl-4-oxocyclohex-2-en-1-yl)ethyl]-N,5-dimethyl-1,2-oxazole-3-carboxamide (PubChem CID 162442106) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is N-[2-(3-cyano-5,5-dimethyl-4-oxocyclohex-2-en-1-yl)ethyl]-N,5-dimethyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-(3-cyano-5,5-dimethyl-4-oxocyclohex-2-en-1-yl)ethyl]-N,5-dimethyl-1,2-oxazole-3-carboxamide
PubChem CID162442106
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC NameN-[2-(3-cyano-5,5-dimethyl-4-oxocyclohex-2-en-1-yl)ethyl]-N,5-dimethyl-1,2-oxazole-3-carboxamide
SMILESCc1cc(C(=O)N(C)CCC2C=C(C#N)C(=O)C(C)(C)C2)no1
InChIInChI=1S/C17H21N3O3/c1-11-7-14(19-23-11)16(22)20(4)6-5-12-8-13(10-18)15(21)17(2,3)9-12/h7-8,12H,5-6,9H2,1-4H3
InChIKeyIZIXJOBDCRNEEE-UHFFFAOYSA-N
XLogP2.51
TPSA87.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-[2-(3-cyano-5,5-dimethyl-4-oxocyclohex-2-en-1-yl)ethyl]-N,5-dimethyl-1,2-oxazole-3-carboxamide with MolForge

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Related Compounds

N-[2-(3-cyano-5,5-dimethyl-4-oxocyclohex-2-en-1-yl)ethyl]-N,5-dimethyl-1,3-thiazole-4-carboxamide
CID 162442461
3-[2-(dimethylamino)ethyl]-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile
CID 162442320
N-(3-bromopropyl)-N,5-dimethyl-1,2-oxazole-3-carboxamide
CID 106441445
N-(2-chloroethyl)-N,5-dimethyl-1,2-oxazole-3-carboxamide
CID 66156018
3-[methyl-(5-methyl-1,2-oxazole-3-carbonyl)amino]propanoic acid
CID 20586201
N-ethyl-N,5-dimethyl-1,2-oxazole-3-carboxamide;hydrochloride
CID 130615848
N-(5-chloropentyl)-N,5-dimethyl-1,2-oxazole-3-carboxamide
CID 107205827
N-(1-cyanoethyl)-N,5-dimethyl-1,2-oxazole-3-carboxamide
CID 66158121
N-methoxy-N,5-dimethyl-1,2-oxazole-3-carboxamide
CID 45099367
N-cyclopropyl-N-(2-hydroxyethyl)-5-methyl-1,2-oxazole-3-carboxamide
CID 43577020
N-(2-amino-2-hydroxyiminoethyl)-N,5-dimethyl-1,2-oxazole-3-carboxamide
CID 77113560
3-[2-cyanoethyl(methyl)carbamoyl]-1,2-oxazole-5-carboxylic acid
CID 107369125

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-cyano-5,5-dimethyl-4-oxocyclohex-2-en-1-yl)ethyl]-N,5-dimethyl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[2-(3-cyano-5,5-dimethyl-4-oxocyclohex-2-en-1-yl)ethyl]-N,5-dimethyl-1,2-oxazole-3-carboxamide (CID 162442106) is N-[2-(3-cyano-5,5-dimethyl-4-oxocyclohex-2-en-1-yl)ethyl]-N,5-dimethyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[2-(3-cyano-5,5-dimethyl-4-oxocyclohex-2-en-1-yl)ethyl]-N,5-dimethyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[2-(3-cyano-5,5-dimethyl-4-oxocyclohex-2-en-1-yl)ethyl]-N,5-dimethyl-1,2-oxazole-3-carboxamide is Cc1cc(C(=O)N(C)CCC2C=C(C#N)C(=O)C(C)(C)C2)no1.
What is the InChIKey of N-[2-(3-cyano-5,5-dimethyl-4-oxocyclohex-2-en-1-yl)ethyl]-N,5-dimethyl-1,2-oxazole-3-carboxamide?
The InChIKey is IZIXJOBDCRNEEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-11-7-14(19-23-11)16(22)20(4)6-5-12-8-13(10-18)15(21)17(2,3)9-12/h7-8,12H,5-6,9H2,1-4H3.
What are the key properties of N-[2-(3-cyano-5,5-dimethyl-4-oxocyclohex-2-en-1-yl)ethyl]-N,5-dimethyl-1,2-oxazole-3-carboxamide?
N-[2-(3-cyano-5,5-dimethyl-4-oxocyclohex-2-en-1-yl)ethyl]-N,5-dimethyl-1,2-oxazole-3-carboxamide has a molecular weight of 315.37 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-cyano-5,5-dimethyl-4-oxocyclohex-2-en-1-yl)ethyl]-N,5-dimethyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 162442106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).