N-(1-tert-butyl-4-cyanopyrrol-2-yl)-2,3-dimethylbenzamide

C18H21N3O — CID 154739958

IUPACN-(1-tert-butyl-4-cyanopyrrol-2-yl)-2,3-dimethylbenzamide
SMILESCc1cccc(C(=O)Nc2cc(C#N)cn2C(C)(C)C)c1C
InChIInChI=1S/C18H21N3O/c1-12-7-6-8-15(13(12)2)17(22)20-16-9-14(10-19)11-21(16)18(3,4)5/h6-9,11H,1-5H3,(H,20,22)
InChIKeyGWFCDIFBCWOFGP-UHFFFAOYSA-N
MW295.39 g/mol
LogP3.98
Rot. Bonds2

About N-(1-tert-butyl-4-cyanopyrrol-2-yl)-2,3-dimethylbenzamide

N-(1-tert-butyl-4-cyanopyrrol-2-yl)-2,3-dimethylbenzamide (PubChem CID 154739958) has the molecular formula C18H21N3O and a molecular weight of 295.39 g/mol. Its IUPAC name is N-(1-tert-butyl-4-cyanopyrrol-2-yl)-2,3-dimethylbenzamide.

Molecular Properties

Compound NameN-(1-tert-butyl-4-cyanopyrrol-2-yl)-2,3-dimethylbenzamide
PubChem CID154739958
Molecular FormulaC18H21N3O
Molecular Weight295.39 g/mol
Exact Mass295.17
IUPAC NameN-(1-tert-butyl-4-cyanopyrrol-2-yl)-2,3-dimethylbenzamide
SMILESCc1cccc(C(=O)Nc2cc(C#N)cn2C(C)(C)C)c1C
InChIInChI=1S/C18H21N3O/c1-12-7-6-8-15(13(12)2)17(22)20-16-9-14(10-19)11-21(16)18(3,4)5/h6-9,11H,1-5H3,(H,20,22)
InChIKeyGWFCDIFBCWOFGP-UHFFFAOYSA-N
XLogP3.98
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-cyanophenyl)-2,3-dimethylbenzamide
CID 24705905
1-(1-tert-butyl-4-cyanopyrrol-2-yl)-3-[(3-methylphenyl)methyl]urea
CID 86812891
N-(5-cyano-2-methylphenyl)-2,3-dimethylbenzamide
CID 47475875
N-(1-tert-butyl-4-cyanopyrrol-2-yl)-2-methoxyacetamide
CID 75415950
(2S)-N-(1-tert-butyl-4-cyanopyrrol-2-yl)-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carboxamide
CID 95968153
(2S)-N-(1-tert-butyl-4-cyanopyrrol-2-yl)-2-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 95761005
2,3-dimethyl-N-(2,4,6-trimethylphenyl)benzamide
CID 8760033
(5S)-N-(1-tert-butyl-4-cyanopyrrol-2-yl)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 95578491
N-(3,4-dimethylphenyl)-2,3-dimethylbenzamide
CID 26593883
N-(1-tert-butyl-4-cyanopyrrol-2-yl)-3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzamide
CID 112844113
N-(1-tert-butyl-4-cyanopyrrol-2-yl)-5,6,7,8-tetrahydroquinoline-8-carboxamide
CID 119052717
N-(1-cyanoethyl)-2,3-dimethylbenzamide
CID 61121435

Frequently Asked Questions

What is the IUPAC name of N-(1-tert-butyl-4-cyanopyrrol-2-yl)-2,3-dimethylbenzamide?
The IUPAC name of N-(1-tert-butyl-4-cyanopyrrol-2-yl)-2,3-dimethylbenzamide (CID 154739958) is N-(1-tert-butyl-4-cyanopyrrol-2-yl)-2,3-dimethylbenzamide.
What is the SMILES notation for N-(1-tert-butyl-4-cyanopyrrol-2-yl)-2,3-dimethylbenzamide?
The canonical SMILES for N-(1-tert-butyl-4-cyanopyrrol-2-yl)-2,3-dimethylbenzamide is Cc1cccc(C(=O)Nc2cc(C#N)cn2C(C)(C)C)c1C.
What is the InChIKey of N-(1-tert-butyl-4-cyanopyrrol-2-yl)-2,3-dimethylbenzamide?
The InChIKey is GWFCDIFBCWOFGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O/c1-12-7-6-8-15(13(12)2)17(22)20-16-9-14(10-19)11-21(16)18(3,4)5/h6-9,11H,1-5H3,(H,20,22).
What are the key properties of N-(1-tert-butyl-4-cyanopyrrol-2-yl)-2,3-dimethylbenzamide?
N-(1-tert-butyl-4-cyanopyrrol-2-yl)-2,3-dimethylbenzamide has a molecular weight of 295.39 g/mol, XLogP of 3.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-tert-butyl-4-cyanopyrrol-2-yl)-2,3-dimethylbenzamide is sourced from PubChem (CID 154739958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).