2-[(2-chloro-6-fluorophenyl)methyl-(2,3-dimethylcyclohexyl)amino]-N-(cyanomethyl)acetamide

C19H25ClFN3O — CID 56574719

IUPAC2-[(2-chloro-6-fluorophenyl)methyl-(2,3-dimethylcyclohexyl)amino]-N-(cyanomethyl)acetamide
SMILESCC1CCCC(N(CC(=O)NCC#N)Cc2c(F)cccc2Cl)C1C
InChIInChI=1S/C19H25ClFN3O/c1-13-5-3-8-18(14(13)2)24(12-19(25)23-10-9-22)11-15-16(20)6-4-7-17(15)21/h4,6-7,13-14,18H,3,5,8,10-12H2,1-2H3,(H,23,25)
InChIKeyNPOLHFAJJJPHNU-UHFFFAOYSA-N
MW365.88 g/mol
LogP3.75
Rot. Bonds6

About 2-[(2-chloro-6-fluorophenyl)methyl-(2,3-dimethylcyclohexyl)amino]-N-(cyanomethyl)acetamide

2-[(2-chloro-6-fluorophenyl)methyl-(2,3-dimethylcyclohexyl)amino]-N-(cyanomethyl)acetamide (PubChem CID 56574719) has the molecular formula C19H25ClFN3O and a molecular weight of 365.88 g/mol. Its IUPAC name is 2-[(2-chloro-6-fluorophenyl)methyl-(2,3-dimethylcyclohexyl)amino]-N-(cyanomethyl)acetamide.

Molecular Properties

Compound Name2-[(2-chloro-6-fluorophenyl)methyl-(2,3-dimethylcyclohexyl)amino]-N-(cyanomethyl)acetamide
PubChem CID56574719
Molecular FormulaC19H25ClFN3O
Molecular Weight365.88 g/mol
Exact Mass365.17
IUPAC Name2-[(2-chloro-6-fluorophenyl)methyl-(2,3-dimethylcyclohexyl)amino]-N-(cyanomethyl)acetamide
SMILESCC1CCCC(N(CC(=O)NCC#N)Cc2c(F)cccc2Cl)C1C
InChIInChI=1S/C19H25ClFN3O/c1-13-5-3-8-18(14(13)2)24(12-19(25)23-10-9-22)11-15-16(20)6-4-7-17(15)21/h4,6-7,13-14,18H,3,5,8,10-12H2,1-2H3,(H,23,25)
InChIKeyNPOLHFAJJJPHNU-UHFFFAOYSA-N
XLogP3.75
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.88
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]acetamide
CID 98620369
2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]-N-(3-cyano-4,5-dimethylfuran-2-yl)acetamide
CID 78836218
2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]-N-(2,6-dimethylphenyl)acetamide
CID 17489433
2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 55445713
2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 8709179
N-[(2-chloro-6-fluorophenyl)methyl]-4-cyano-N-cyclopropylbenzamide
CID 17491721
2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]-N-[(1-morpholin-4-ylcyclohexyl)methyl]acetamide
CID 34718564
2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]-N-(2,5-difluorophenyl)acetamide
CID 34717732
ethyl 2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]acetate
CID 60697155
2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 17432024
N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-4-methylpyrrolidine-3-carboxamide
CID 63715633
2-(2-chloro-6-fluorophenyl)-N-[(2S)-2-cyclopropyl-2-hydroxypropyl]acetamide
CID 99873881

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-fluorophenyl)methyl-(2,3-dimethylcyclohexyl)amino]-N-(cyanomethyl)acetamide?
The IUPAC name of 2-[(2-chloro-6-fluorophenyl)methyl-(2,3-dimethylcyclohexyl)amino]-N-(cyanomethyl)acetamide (CID 56574719) is 2-[(2-chloro-6-fluorophenyl)methyl-(2,3-dimethylcyclohexyl)amino]-N-(cyanomethyl)acetamide.
What is the SMILES notation for 2-[(2-chloro-6-fluorophenyl)methyl-(2,3-dimethylcyclohexyl)amino]-N-(cyanomethyl)acetamide?
The canonical SMILES for 2-[(2-chloro-6-fluorophenyl)methyl-(2,3-dimethylcyclohexyl)amino]-N-(cyanomethyl)acetamide is CC1CCCC(N(CC(=O)NCC#N)Cc2c(F)cccc2Cl)C1C.
What is the InChIKey of 2-[(2-chloro-6-fluorophenyl)methyl-(2,3-dimethylcyclohexyl)amino]-N-(cyanomethyl)acetamide?
The InChIKey is NPOLHFAJJJPHNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClFN3O/c1-13-5-3-8-18(14(13)2)24(12-19(25)23-10-9-22)11-15-16(20)6-4-7-17(15)21/h4,6-7,13-14,18H,3,5,8,10-12H2,1-2H3,(H,23,25).
What are the key properties of 2-[(2-chloro-6-fluorophenyl)methyl-(2,3-dimethylcyclohexyl)amino]-N-(cyanomethyl)acetamide?
2-[(2-chloro-6-fluorophenyl)methyl-(2,3-dimethylcyclohexyl)amino]-N-(cyanomethyl)acetamide has a molecular weight of 365.88 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-6-fluorophenyl)methyl-(2,3-dimethylcyclohexyl)amino]-N-(cyanomethyl)acetamide is sourced from PubChem (CID 56574719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).