3-(4-chloro-2-cyanoanilino)-N,2,2-trimethylpropanamide

C13H16ClN3O — CID 103823237

IUPAC3-(4-chloro-2-cyanoanilino)-N,2,2-trimethylpropanamide
SMILESCNC(=O)C(C)(C)CNc1ccc(Cl)cc1C#N
InChIInChI=1S/C13H16ClN3O/c1-13(2,12(18)16-3)8-17-11-5-4-10(14)6-9(11)7-15/h4-6,17H,8H2,1-3H3,(H,16,18)
InChIKeyXETGTALDVNZFKL-UHFFFAOYSA-N
MW265.74 g/mol
LogP2.40
Rot. Bonds4

About 3-(4-chloro-2-cyanoanilino)-N,2,2-trimethylpropanamide

3-(4-chloro-2-cyanoanilino)-N,2,2-trimethylpropanamide (PubChem CID 103823237) has the molecular formula C13H16ClN3O and a molecular weight of 265.74 g/mol. Its IUPAC name is 3-(4-chloro-2-cyanoanilino)-N,2,2-trimethylpropanamide.

Molecular Properties

Compound Name3-(4-chloro-2-cyanoanilino)-N,2,2-trimethylpropanamide
PubChem CID103823237
Molecular FormulaC13H16ClN3O
Molecular Weight265.74 g/mol
Exact Mass265.10
IUPAC Name3-(4-chloro-2-cyanoanilino)-N,2,2-trimethylpropanamide
SMILESCNC(=O)C(C)(C)CNc1ccc(Cl)cc1C#N
InChIInChI=1S/C13H16ClN3O/c1-13(2,12(18)16-3)8-17-11-5-4-10(14)6-9(11)7-15/h4-6,17H,8H2,1-3H3,(H,16,18)
InChIKeyXETGTALDVNZFKL-UHFFFAOYSA-N
XLogP2.40
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.74
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(5-bromo-2-cyanoanilino)-N,2,2-trimethylpropanamide
CID 114167373
4-[(4-chloro-2-cyanoanilino)methyl]-N-methylbenzamide
CID 133285780
2-[(2-amino-2-ethylbutyl)amino]-5-chlorobenzonitrile
CID 115306119
N-[1-(4-chloro-2-cyanoanilino)-2-methylpropan-2-yl]methanesulfonamide
CID 63866308
2-(4-chloro-2-cyanoanilino)-N,N-dimethylacetamide
CID 62492640
5-chloro-2-[2-(methylamino)ethylamino]benzonitrile
CID 62658191
3-(4-chloro-2-cyanoanilino)-3-methylbutanamide
CID 106096695
5-chloro-2-(2-hydroxypropylamino)benzonitrile
CID 62493477
N-(5-chloro-2-cyanophenyl)-2,2-dimethylbutanamide
CID 64919411
4-(4-chloro-2-cyanoanilino)-2-methylbutanoic acid
CID 80539560
4-amino-N-(5-chloro-2-cyanophenyl)-2,2-dimethylbutanamide
CID 114285571
2-(4-chloro-2-cyanoanilino)ethyl carbamate
CID 83209624

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-cyanoanilino)-N,2,2-trimethylpropanamide?
The IUPAC name of 3-(4-chloro-2-cyanoanilino)-N,2,2-trimethylpropanamide (CID 103823237) is 3-(4-chloro-2-cyanoanilino)-N,2,2-trimethylpropanamide.
What is the SMILES notation for 3-(4-chloro-2-cyanoanilino)-N,2,2-trimethylpropanamide?
The canonical SMILES for 3-(4-chloro-2-cyanoanilino)-N,2,2-trimethylpropanamide is CNC(=O)C(C)(C)CNc1ccc(Cl)cc1C#N.
What is the InChIKey of 3-(4-chloro-2-cyanoanilino)-N,2,2-trimethylpropanamide?
The InChIKey is XETGTALDVNZFKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O/c1-13(2,12(18)16-3)8-17-11-5-4-10(14)6-9(11)7-15/h4-6,17H,8H2,1-3H3,(H,16,18).
What are the key properties of 3-(4-chloro-2-cyanoanilino)-N,2,2-trimethylpropanamide?
3-(4-chloro-2-cyanoanilino)-N,2,2-trimethylpropanamide has a molecular weight of 265.74 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-cyanoanilino)-N,2,2-trimethylpropanamide is sourced from PubChem (CID 103823237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).