N,N-ditert-butyl-3-cyanobenzamide

C16H22N2O — CID 59614204

IUPACN,N-ditert-butyl-3-cyanobenzamide
SMILESCC(C)(C)N(C(=O)c1cccc(C#N)c1)C(C)(C)C
InChIInChI=1S/C16H22N2O/c1-15(2,3)18(16(4,5)6)14(19)13-9-7-8-12(10-13)11-17/h7-10H,1-6H3
InChIKeyUEOUYOXRPUPVTN-UHFFFAOYSA-N
MW258.37 g/mol
LogP3.60
Rot. Bonds1

About N,N-ditert-butyl-3-cyanobenzamide

N,N-ditert-butyl-3-cyanobenzamide (PubChem CID 59614204) has the molecular formula C16H22N2O and a molecular weight of 258.37 g/mol. Its IUPAC name is N,N-ditert-butyl-3-cyanobenzamide.

Molecular Properties

Compound NameN,N-ditert-butyl-3-cyanobenzamide
PubChem CID59614204
Molecular FormulaC16H22N2O
Molecular Weight258.37 g/mol
Exact Mass258.17
IUPAC NameN,N-ditert-butyl-3-cyanobenzamide
SMILESCC(C)(C)N(C(=O)c1cccc(C#N)c1)C(C)(C)C
InChIInChI=1S/C16H22N2O/c1-15(2,3)18(16(4,5)6)14(19)13-9-7-8-12(10-13)11-17/h7-10H,1-6H3
InChIKeyUEOUYOXRPUPVTN-UHFFFAOYSA-N
XLogP3.60
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[tert-butyl-(3-cyanobenzoyl)amino]acetic acid
CID 79266612
3-(azanylidyne(113C)methyl)(13C)benzoic acid
CID 76973042
3-cyanobenzoic acid;silver
CID 88821173
3-cyano-N,N-bis(4-hydroxyphenyl)benzamide
CID 23582855
3-cyano-N-(cyanomethyl)-N-ethylbenzamide
CID 47446256
2-[(3-cyanobenzoyl)-methylamino]propanoic acid
CID 62626883
3-cyano-N-[1-(2-hydroxyphenyl)ethyl]-N-methylbenzamide
CID 61043345
3-[(3-cyanophenyl)-methylcarbamoyl]benzoic acid
CID 62981166
3-cyano-N-ethyl-N-(2-methylprop-2-enyl)benzamide
CID 24697009
3-cyano-N-ethyl-N-(2-hydroxyethyl)benzamide
CID 60653626
N-(3-bromopropyl)-3-cyano-N-methylbenzamide
CID 106441259
N-(2-chloropropyl)-3-cyano-N-methylbenzamide
CID 63393862

Frequently Asked Questions

What is the IUPAC name of N,N-ditert-butyl-3-cyanobenzamide?
The IUPAC name of N,N-ditert-butyl-3-cyanobenzamide (CID 59614204) is N,N-ditert-butyl-3-cyanobenzamide.
What is the SMILES notation for N,N-ditert-butyl-3-cyanobenzamide?
The canonical SMILES for N,N-ditert-butyl-3-cyanobenzamide is CC(C)(C)N(C(=O)c1cccc(C#N)c1)C(C)(C)C.
What is the InChIKey of N,N-ditert-butyl-3-cyanobenzamide?
The InChIKey is UEOUYOXRPUPVTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-15(2,3)18(16(4,5)6)14(19)13-9-7-8-12(10-13)11-17/h7-10H,1-6H3.
What are the key properties of N,N-ditert-butyl-3-cyanobenzamide?
N,N-ditert-butyl-3-cyanobenzamide has a molecular weight of 258.37 g/mol, XLogP of 3.60, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-ditert-butyl-3-cyanobenzamide is sourced from PubChem (CID 59614204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).