3-chloro-N-(2-cyanoethyl)-5-methyl-N-propan-2-ylbenzamide

C14H17ClN2O — CID 81005610

IUPAC3-chloro-N-(2-cyanoethyl)-5-methyl-N-propan-2-ylbenzamide
SMILESCc1cc(Cl)cc(C(=O)N(CCC#N)C(C)C)c1
InChIInChI=1S/C14H17ClN2O/c1-10(2)17(6-4-5-16)14(18)12-7-11(3)8-13(15)9-12/h7-10H,4,6H2,1-3H3
InChIKeyXOKXLOLZVKFUBJ-UHFFFAOYSA-N
MW264.76 g/mol
LogP3.41
Rot. Bonds4

About 3-chloro-N-(2-cyanoethyl)-5-methyl-N-propan-2-ylbenzamide

3-chloro-N-(2-cyanoethyl)-5-methyl-N-propan-2-ylbenzamide (PubChem CID 81005610) has the molecular formula C14H17ClN2O and a molecular weight of 264.76 g/mol. Its IUPAC name is 3-chloro-N-(2-cyanoethyl)-5-methyl-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name3-chloro-N-(2-cyanoethyl)-5-methyl-N-propan-2-ylbenzamide
PubChem CID81005610
Molecular FormulaC14H17ClN2O
Molecular Weight264.76 g/mol
Exact Mass264.10
IUPAC Name3-chloro-N-(2-cyanoethyl)-5-methyl-N-propan-2-ylbenzamide
SMILESCc1cc(Cl)cc(C(=O)N(CCC#N)C(C)C)c1
InChIInChI=1S/C14H17ClN2O/c1-10(2)17(6-4-5-16)14(18)12-7-11(3)8-13(15)9-12/h7-10H,4,6H2,1-3H3
InChIKeyXOKXLOLZVKFUBJ-UHFFFAOYSA-N
XLogP3.41
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.76
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2-cyanoethyl)-4-hydroxy-N-propan-2-ylbenzamide
CID 54997018
4-chloro-N-(2-cyanoethyl)-2-hydroxy-N-propan-2-ylbenzamide
CID 54997017
3-amino-N-(2-cyanoethyl)-N-propan-2-ylbenzamide
CID 43575153
4-bromo-2-chloro-N-(2-cyanoethyl)-N-propan-2-ylbenzamide
CID 54996542
3-chloro-N-(2-chloroethyl)-5-methyl-N-pentan-3-ylbenzamide
CID 81325136
2-chloro-N-(2-cyanoethyl)-N-propan-2-ylfuran-3-carboxamide
CID 106684802
N-(2-cyanoethyl)-2,4-difluoro-5-methyl-N-propan-2-ylbenzamide
CID 112696491
4-chloro-N-(2-cyanoethyl)-N-propan-2-ylpyridine-3-carboxamide
CID 81225108
1-(3-chloro-5-methylphenyl)-3-methylbutan-1-one
CID 114962381
3-chloro-N-(2-chloroethyl)-N,5-dimethylbenzamide
CID 81324251
3-chloro-5-methyl-N-(piperidin-2-ylmethyl)-N-propan-2-ylbenzamide
CID 106626553
2-chloro-N-(2-cyanoethyl)-N-propan-2-ylpyridine-3-carboxamide
CID 61040490

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(2-cyanoethyl)-5-methyl-N-propan-2-ylbenzamide?
The IUPAC name of 3-chloro-N-(2-cyanoethyl)-5-methyl-N-propan-2-ylbenzamide (CID 81005610) is 3-chloro-N-(2-cyanoethyl)-5-methyl-N-propan-2-ylbenzamide.
What is the SMILES notation for 3-chloro-N-(2-cyanoethyl)-5-methyl-N-propan-2-ylbenzamide?
The canonical SMILES for 3-chloro-N-(2-cyanoethyl)-5-methyl-N-propan-2-ylbenzamide is Cc1cc(Cl)cc(C(=O)N(CCC#N)C(C)C)c1.
What is the InChIKey of 3-chloro-N-(2-cyanoethyl)-5-methyl-N-propan-2-ylbenzamide?
The InChIKey is XOKXLOLZVKFUBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O/c1-10(2)17(6-4-5-16)14(18)12-7-11(3)8-13(15)9-12/h7-10H,4,6H2,1-3H3.
What are the key properties of 3-chloro-N-(2-cyanoethyl)-5-methyl-N-propan-2-ylbenzamide?
3-chloro-N-(2-cyanoethyl)-5-methyl-N-propan-2-ylbenzamide has a molecular weight of 264.76 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(2-cyanoethyl)-5-methyl-N-propan-2-ylbenzamide is sourced from PubChem (CID 81005610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).