N-(4-tert-butyl-2-methylphenyl)-3-cyano-N-methylpropanamide

C16H22N2O — CID 115173683

IUPACN-(4-tert-butyl-2-methylphenyl)-3-cyano-N-methylpropanamide
SMILESCc1cc(C(C)(C)C)ccc1N(C)C(=O)CCC#N
InChIInChI=1S/C16H22N2O/c1-12-11-13(16(2,3)4)8-9-14(12)18(5)15(19)7-6-10-17/h8-9,11H,6-7H2,1-5H3
InChIKeyIBACXLOKEZRQKK-UHFFFAOYSA-N
MW258.36 g/mol
LogP3.56
Rot. Bonds3

About N-(4-tert-butyl-2-methylphenyl)-3-cyano-N-methylpropanamide

N-(4-tert-butyl-2-methylphenyl)-3-cyano-N-methylpropanamide (PubChem CID 115173683) has the molecular formula C16H22N2O and a molecular weight of 258.36 g/mol. Its IUPAC name is N-(4-tert-butyl-2-methylphenyl)-3-cyano-N-methylpropanamide.

Molecular Properties

Compound NameN-(4-tert-butyl-2-methylphenyl)-3-cyano-N-methylpropanamide
PubChem CID115173683
Molecular FormulaC16H22N2O
Molecular Weight258.36 g/mol
Exact Mass258.17
IUPAC NameN-(4-tert-butyl-2-methylphenyl)-3-cyano-N-methylpropanamide
SMILESCc1cc(C(C)(C)C)ccc1N(C)C(=O)CCC#N
InChIInChI=1S/C16H22N2O/c1-12-11-13(16(2,3)4)8-9-14(12)18(5)15(19)7-6-10-17/h8-9,11H,6-7H2,1-5H3
InChIKeyIBACXLOKEZRQKK-UHFFFAOYSA-N
XLogP3.56
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butyl-2-methylphenyl)-3-cyano-N-methylpropanamide?
The IUPAC name of N-(4-tert-butyl-2-methylphenyl)-3-cyano-N-methylpropanamide (CID 115173683) is N-(4-tert-butyl-2-methylphenyl)-3-cyano-N-methylpropanamide.
What is the SMILES notation for N-(4-tert-butyl-2-methylphenyl)-3-cyano-N-methylpropanamide?
The canonical SMILES for N-(4-tert-butyl-2-methylphenyl)-3-cyano-N-methylpropanamide is Cc1cc(C(C)(C)C)ccc1N(C)C(=O)CCC#N.
What is the InChIKey of N-(4-tert-butyl-2-methylphenyl)-3-cyano-N-methylpropanamide?
The InChIKey is IBACXLOKEZRQKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-12-11-13(16(2,3)4)8-9-14(12)18(5)15(19)7-6-10-17/h8-9,11H,6-7H2,1-5H3.
What are the key properties of N-(4-tert-butyl-2-methylphenyl)-3-cyano-N-methylpropanamide?
N-(4-tert-butyl-2-methylphenyl)-3-cyano-N-methylpropanamide has a molecular weight of 258.36 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butyl-2-methylphenyl)-3-cyano-N-methylpropanamide is sourced from PubChem (CID 115173683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).