2-[4-[cyano(phenyl)methyl]piperazin-1-yl]-N-(2,3-dichlorophenyl)propanamide

C21H22Cl2N4O — CID 112799391

IUPAC2-[4-[cyano(phenyl)methyl]piperazin-1-yl]-N-(2,3-dichlorophenyl)propanamide
SMILESCC(C(=O)Nc1cccc(Cl)c1Cl)N1CCN(C(C#N)c2ccccc2)CC1
InChIInChI=1S/C21H22Cl2N4O/c1-15(21(28)25-18-9-5-8-17(22)20(18)23)26-10-12-27(13-11-26)19(14-24)16-6-3-2-4-7-16/h2-9,15,19H,10-13H2,1H3,(H,25,28)
InChIKeyBWHVOXFKSMCJSN-UHFFFAOYSA-N
MW417.34 g/mol
LogP4.20
Rot. Bonds5

About 2-[4-[cyano(phenyl)methyl]piperazin-1-yl]-N-(2,3-dichlorophenyl)propanamide

2-[4-[cyano(phenyl)methyl]piperazin-1-yl]-N-(2,3-dichlorophenyl)propanamide (PubChem CID 112799391) has the molecular formula C21H22Cl2N4O and a molecular weight of 417.34 g/mol. Its IUPAC name is 2-[4-[cyano(phenyl)methyl]piperazin-1-yl]-N-(2,3-dichlorophenyl)propanamide.

Molecular Properties

Compound Name2-[4-[cyano(phenyl)methyl]piperazin-1-yl]-N-(2,3-dichlorophenyl)propanamide
PubChem CID112799391
Molecular FormulaC21H22Cl2N4O
Molecular Weight417.34 g/mol
Exact Mass416.12
IUPAC Name2-[4-[cyano(phenyl)methyl]piperazin-1-yl]-N-(2,3-dichlorophenyl)propanamide
SMILESCC(C(=O)Nc1cccc(Cl)c1Cl)N1CCN(C(C#N)c2ccccc2)CC1
InChIInChI=1S/C21H22Cl2N4O/c1-15(21(28)25-18-9-5-8-17(22)20(18)23)26-10-12-27(13-11-26)19(14-24)16-6-3-2-4-7-16/h2-9,15,19H,10-13H2,1H3,(H,25,28)
InChIKeyBWHVOXFKSMCJSN-UHFFFAOYSA-N
XLogP4.20
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.34
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,3-dichlorophenyl)-2-morpholin-4-ylpropanamide
CID 51167813
N-(2,3-dichlorophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 51168041
(2R)-N-(2,3-dichlorophenyl)-2-phenylpropanamide
CID 97038158
2-[4-[cyano(phenyl)methyl]piperazin-1-yl]-N-[1-(2-methylphenyl)ethyl]propanamide
CID 112811721
N-(2-chlorophenyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]propanamide
CID 18094405
4-[4-[1-(2,3-dichloroanilino)-1-oxopropan-2-yl]piperazin-1-yl]benzamide
CID 86969614
2-(4-benzoylpiperazin-1-yl)-N-(2-chlorophenyl)propanamide
CID 18094231
2-(4-benzoylpiperazin-1-yl)-N-(3-chloro-2-methylphenyl)propanamide
CID 18094234
N-(2,3-dichlorophenyl)-2-(3-hydroxypiperidin-1-yl)propanamide
CID 47103111
(2R)-N-(2,3-dichlorophenyl)-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]propanamide
CID 30723196
N-(2,3-dichlorophenyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanamide
CID 55351358
N-(3-chloro-2-methylphenyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]propanamide
CID 46563154

Frequently Asked Questions

What is the IUPAC name of 2-[4-[cyano(phenyl)methyl]piperazin-1-yl]-N-(2,3-dichlorophenyl)propanamide?
The IUPAC name of 2-[4-[cyano(phenyl)methyl]piperazin-1-yl]-N-(2,3-dichlorophenyl)propanamide (CID 112799391) is 2-[4-[cyano(phenyl)methyl]piperazin-1-yl]-N-(2,3-dichlorophenyl)propanamide.
What is the SMILES notation for 2-[4-[cyano(phenyl)methyl]piperazin-1-yl]-N-(2,3-dichlorophenyl)propanamide?
The canonical SMILES for 2-[4-[cyano(phenyl)methyl]piperazin-1-yl]-N-(2,3-dichlorophenyl)propanamide is CC(C(=O)Nc1cccc(Cl)c1Cl)N1CCN(C(C#N)c2ccccc2)CC1.
What is the InChIKey of 2-[4-[cyano(phenyl)methyl]piperazin-1-yl]-N-(2,3-dichlorophenyl)propanamide?
The InChIKey is BWHVOXFKSMCJSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N4O/c1-15(21(28)25-18-9-5-8-17(22)20(18)23)26-10-12-27(13-11-26)19(14-24)16-6-3-2-4-7-16/h2-9,15,19H,10-13H2,1H3,(H,25,28).
What are the key properties of 2-[4-[cyano(phenyl)methyl]piperazin-1-yl]-N-(2,3-dichlorophenyl)propanamide?
2-[4-[cyano(phenyl)methyl]piperazin-1-yl]-N-(2,3-dichlorophenyl)propanamide has a molecular weight of 417.34 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[cyano(phenyl)methyl]piperazin-1-yl]-N-(2,3-dichlorophenyl)propanamide is sourced from PubChem (CID 112799391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).