3-cyano-N-(3-methyl-2-propan-2-ylbutyl)benzamide

C16H22N2O — CID 102906072

IUPAC3-cyano-N-(3-methyl-2-propan-2-ylbutyl)benzamide
SMILESCC(C)C(CNC(=O)c1cccc(C#N)c1)C(C)C
InChIInChI=1S/C16H22N2O/c1-11(2)15(12(3)4)10-18-16(19)14-7-5-6-13(8-14)9-17/h5-8,11-12,15H,10H2,1-4H3,(H,18,19)
InChIKeyUBTXTCQBIYNJLD-UHFFFAOYSA-N
MW258.37 g/mol
LogP3.22
Rot. Bonds5

About 3-cyano-N-(3-methyl-2-propan-2-ylbutyl)benzamide

3-cyano-N-(3-methyl-2-propan-2-ylbutyl)benzamide (PubChem CID 102906072) has the molecular formula C16H22N2O and a molecular weight of 258.37 g/mol. Its IUPAC name is 3-cyano-N-(3-methyl-2-propan-2-ylbutyl)benzamide.

Molecular Properties

Compound Name3-cyano-N-(3-methyl-2-propan-2-ylbutyl)benzamide
PubChem CID102906072
Molecular FormulaC16H22N2O
Molecular Weight258.37 g/mol
Exact Mass258.17
IUPAC Name3-cyano-N-(3-methyl-2-propan-2-ylbutyl)benzamide
SMILESCC(C)C(CNC(=O)c1cccc(C#N)c1)C(C)C
InChIInChI=1S/C16H22N2O/c1-11(2)15(12(3)4)10-18-16(19)14-7-5-6-13(8-14)9-17/h5-8,11-12,15H,10H2,1-4H3,(H,18,19)
InChIKeyUBTXTCQBIYNJLD-UHFFFAOYSA-N
XLogP3.22
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2-bromopropyl)-3-cyanobenzamide
CID 114308516
3-cyano-N-(2-ethoxypropyl)benzamide
CID 113241599
3-(3-aminoprop-1-ynyl)-N-(3-methyl-2-propan-2-ylbutyl)benzamide
CID 102907703
5-[(3-cyanobenzoyl)amino]-4-methylpentanoic acid
CID 82009055
3-methyl-N-(3-methyl-2-propan-2-ylbutyl)benzamide
CID 102915094
3-cyano-N-(2-oxopropyl)benzamide
CID 64997343
2-amino-3-[(3-cyanobenzoyl)amino]propanoic acid
CID 67154339
3-cyano-N-[(2R)-3-methylbutan-2-yl]benzamide
CID 28831529
3-cyano-N-(2,4-dimethylpentan-3-yl)benzamide
CID 24961543
3-cyano-N-[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]benzamide
CID 51941970
3-cyano-N-(2-cyclopropyl-2-hydroxyethyl)benzamide
CID 63294478
3-cyano-N-(2-methoxyethyl)benzamide
CID 24698142

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-(3-methyl-2-propan-2-ylbutyl)benzamide?
The IUPAC name of 3-cyano-N-(3-methyl-2-propan-2-ylbutyl)benzamide (CID 102906072) is 3-cyano-N-(3-methyl-2-propan-2-ylbutyl)benzamide.
What is the SMILES notation for 3-cyano-N-(3-methyl-2-propan-2-ylbutyl)benzamide?
The canonical SMILES for 3-cyano-N-(3-methyl-2-propan-2-ylbutyl)benzamide is CC(C)C(CNC(=O)c1cccc(C#N)c1)C(C)C.
What is the InChIKey of 3-cyano-N-(3-methyl-2-propan-2-ylbutyl)benzamide?
The InChIKey is UBTXTCQBIYNJLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-11(2)15(12(3)4)10-18-16(19)14-7-5-6-13(8-14)9-17/h5-8,11-12,15H,10H2,1-4H3,(H,18,19).
What are the key properties of 3-cyano-N-(3-methyl-2-propan-2-ylbutyl)benzamide?
3-cyano-N-(3-methyl-2-propan-2-ylbutyl)benzamide has a molecular weight of 258.37 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-(3-methyl-2-propan-2-ylbutyl)benzamide is sourced from PubChem (CID 102906072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).