N-[4-(4-cyanophenyl)-2-methylhexan-2-yl]-4,4-dimethyl-5H-1,3-oxazole-2-carboxamide

C20H27N3O2 — CID 132566437

IUPACN-[4-(4-cyanophenyl)-2-methylhexan-2-yl]-4,4-dimethyl-5H-1,3-oxazole-2-carboxamide
SMILESCCC(CC(C)(C)NC(=O)C1=NC(C)(C)CO1)c1ccc(C#N)cc1
InChIInChI=1S/C20H27N3O2/c1-6-15(16-9-7-14(12-21)8-10-16)11-19(2,3)22-17(24)18-23-20(4,5)13-25-18/h7-10,15H,6,11,13H2,1-5H3,(H,22,24)
InChIKeyGXERWFZXYHCEQX-UHFFFAOYSA-N
MW341.46 g/mol
LogP3.54
Rot. Bonds6

About N-[4-(4-cyanophenyl)-2-methylhexan-2-yl]-4,4-dimethyl-5H-1,3-oxazole-2-carboxamide

N-[4-(4-cyanophenyl)-2-methylhexan-2-yl]-4,4-dimethyl-5H-1,3-oxazole-2-carboxamide (PubChem CID 132566437) has the molecular formula C20H27N3O2 and a molecular weight of 341.46 g/mol. Its IUPAC name is N-[4-(4-cyanophenyl)-2-methylhexan-2-yl]-4,4-dimethyl-5H-1,3-oxazole-2-carboxamide.

Molecular Properties

Compound NameN-[4-(4-cyanophenyl)-2-methylhexan-2-yl]-4,4-dimethyl-5H-1,3-oxazole-2-carboxamide
PubChem CID132566437
Molecular FormulaC20H27N3O2
Molecular Weight341.46 g/mol
Exact Mass341.21
IUPAC NameN-[4-(4-cyanophenyl)-2-methylhexan-2-yl]-4,4-dimethyl-5H-1,3-oxazole-2-carboxamide
SMILESCCC(CC(C)(C)NC(=O)C1=NC(C)(C)CO1)c1ccc(C#N)cc1
InChIInChI=1S/C20H27N3O2/c1-6-15(16-9-7-14(12-21)8-10-16)11-19(2,3)22-17(24)18-23-20(4,5)13-25-18/h7-10,15H,6,11,13H2,1-5H3,(H,22,24)
InChIKeyGXERWFZXYHCEQX-UHFFFAOYSA-N
XLogP3.54
TPSA74.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[4-(4-cyanophenyl)-2-methylhexan-2-yl]-4,4-dimethyl-5H-1,3-oxazole-2-carboxamide with MolForge

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Related Compounds

(3S)-3-(4-cyanophenyl)pentanoic acid
CID 46932273
(3R)-3-(4-cyanophenyl)-3-[(3-methyloxetan-3-yl)methylamino]propanoic acid
CID 118047241
1-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2,2-diphenylethanone
CID 15892645
[2-(4-cyanophenyl)-3,3-dimethylbutyl]carbamic acid
CID 69285161
4-[4-(5-carboxy-5-methylhexan-3-yl)phenyl]-2,2-dimethylhexanoic acid
CID 90345851
(2S)-2-amino-N-[1-(4-cyanophenyl)ethyl]butanamide
CID 79024420
4-[1-(4-cyanophenyl)propyl]benzonitrile
CID 143564661
tert-butyl N-[(1S)-1-(4-cyanophenyl)-2-hydroxyethyl]carbamate
CID 124648636
4-(3-oxopentan-2-yl)benzonitrile
CID 137429446
(2S,3R)-2,3-dibromo-N-tert-butyl-3-(4-cyanophenyl)propanamide
CID 7039397
N-tert-butyl-2-(4-cyano-N-methylanilino)acetamide
CID 60724445
N-[1-(4-cyanophenyl)ethyl]-3,3-dimethylbutanamide
CID 47161785

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-cyanophenyl)-2-methylhexan-2-yl]-4,4-dimethyl-5H-1,3-oxazole-2-carboxamide?
The IUPAC name of N-[4-(4-cyanophenyl)-2-methylhexan-2-yl]-4,4-dimethyl-5H-1,3-oxazole-2-carboxamide (CID 132566437) is N-[4-(4-cyanophenyl)-2-methylhexan-2-yl]-4,4-dimethyl-5H-1,3-oxazole-2-carboxamide.
What is the SMILES notation for N-[4-(4-cyanophenyl)-2-methylhexan-2-yl]-4,4-dimethyl-5H-1,3-oxazole-2-carboxamide?
The canonical SMILES for N-[4-(4-cyanophenyl)-2-methylhexan-2-yl]-4,4-dimethyl-5H-1,3-oxazole-2-carboxamide is CCC(CC(C)(C)NC(=O)C1=NC(C)(C)CO1)c1ccc(C#N)cc1.
What is the InChIKey of N-[4-(4-cyanophenyl)-2-methylhexan-2-yl]-4,4-dimethyl-5H-1,3-oxazole-2-carboxamide?
The InChIKey is GXERWFZXYHCEQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2/c1-6-15(16-9-7-14(12-21)8-10-16)11-19(2,3)22-17(24)18-23-20(4,5)13-25-18/h7-10,15H,6,11,13H2,1-5H3,(H,22,24).
What are the key properties of N-[4-(4-cyanophenyl)-2-methylhexan-2-yl]-4,4-dimethyl-5H-1,3-oxazole-2-carboxamide?
N-[4-(4-cyanophenyl)-2-methylhexan-2-yl]-4,4-dimethyl-5H-1,3-oxazole-2-carboxamide has a molecular weight of 341.46 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-cyanophenyl)-2-methylhexan-2-yl]-4,4-dimethyl-5H-1,3-oxazole-2-carboxamide is sourced from PubChem (CID 132566437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).