N'-tert-butyl-N-(3-cyano-4-methylphenyl)benzenecarboximidamide

C19H21N3 — CID 132538491

IUPACN'-tert-butyl-N-(3-cyano-4-methylphenyl)benzenecarboximidamide
SMILESCc1ccc(N/C(=N/C(C)(C)C)c2ccccc2)cc1C#N
InChIInChI=1S/C19H21N3/c1-14-10-11-17(12-16(14)13-20)21-18(22-19(2,3)4)15-8-6-5-7-9-15/h5-12H,1-4H3,(H,21,22)
InChIKeyOUHBTALVFOYNFT-UHFFFAOYSA-N
MW291.40 g/mol
LogP4.52
Rot. Bonds2

About N'-tert-butyl-N-(3-cyano-4-methylphenyl)benzenecarboximidamide

N'-tert-butyl-N-(3-cyano-4-methylphenyl)benzenecarboximidamide (PubChem CID 132538491) has the molecular formula C19H21N3 and a molecular weight of 291.40 g/mol. Its IUPAC name is N'-tert-butyl-N-(3-cyano-4-methylphenyl)benzenecarboximidamide.

Molecular Properties

Compound NameN'-tert-butyl-N-(3-cyano-4-methylphenyl)benzenecarboximidamide
PubChem CID132538491
Molecular FormulaC19H21N3
Molecular Weight291.40 g/mol
Exact Mass291.17
IUPAC NameN'-tert-butyl-N-(3-cyano-4-methylphenyl)benzenecarboximidamide
SMILESCc1ccc(N/C(=N/C(C)(C)C)c2ccccc2)cc1C#N
InChIInChI=1S/C19H21N3/c1-14-10-11-17(12-16(14)13-20)21-18(22-19(2,3)4)15-8-6-5-7-9-15/h5-12H,1-4H3,(H,21,22)
InChIKeyOUHBTALVFOYNFT-UHFFFAOYSA-N
XLogP4.52
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-(3-cyano-4-methylphenyl)acetamide
CID 130011949
3-cyano-4-methylbenzoic acid
CID 10012188
2-methyl-5-phenoxybenzonitrile
CID 156815306
N-(N-tert-butyl-C-phenylcarbonimidoyl)-2,2-dimethylpropanamide
CID 11118811
N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]benzamide
CID 63334197
4-tert-butyl-N-(3,4-dicyanophenyl)benzamide
CID 78843259
3-(3,4-dicyanoanilino)-2,2-dimethyl-3-oxopropanoic acid
CID 107792663
1-(3,4-dicyanophenyl)-3-phenylthiourea
CID 107788676
N-[3-cyano-4-[(S)-methylsulfinyl]phenyl]benzamide
CID 11875134
1-(3,4-dicyanophenyl)-3-[3-[(3,4-dicyanophenyl)carbamoylamino]-4-methylphenyl]urea
CID 166823023
2-methyl-4-(2-phenylethylamino)benzonitrile
CID 81273543
4-N-(2-cyanophenyl)-1-N-(3,4-dimethylphenyl)benzene-1,4-dicarboxamide
CID 109049652

Frequently Asked Questions

What is the IUPAC name of N'-tert-butyl-N-(3-cyano-4-methylphenyl)benzenecarboximidamide?
The IUPAC name of N'-tert-butyl-N-(3-cyano-4-methylphenyl)benzenecarboximidamide (CID 132538491) is N'-tert-butyl-N-(3-cyano-4-methylphenyl)benzenecarboximidamide.
What is the SMILES notation for N'-tert-butyl-N-(3-cyano-4-methylphenyl)benzenecarboximidamide?
The canonical SMILES for N'-tert-butyl-N-(3-cyano-4-methylphenyl)benzenecarboximidamide is Cc1ccc(N/C(=N/C(C)(C)C)c2ccccc2)cc1C#N.
What is the InChIKey of N'-tert-butyl-N-(3-cyano-4-methylphenyl)benzenecarboximidamide?
The InChIKey is OUHBTALVFOYNFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3/c1-14-10-11-17(12-16(14)13-20)21-18(22-19(2,3)4)15-8-6-5-7-9-15/h5-12H,1-4H3,(H,21,22).
What are the key properties of N'-tert-butyl-N-(3-cyano-4-methylphenyl)benzenecarboximidamide?
N'-tert-butyl-N-(3-cyano-4-methylphenyl)benzenecarboximidamide has a molecular weight of 291.40 g/mol, XLogP of 4.52, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-tert-butyl-N-(3-cyano-4-methylphenyl)benzenecarboximidamide is sourced from PubChem (CID 132538491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).