N-(3-chloro-4-cyanophenyl)-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]acetamide

C21H23ClN4O — CID 46807779

IUPACN-(3-chloro-4-cyanophenyl)-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]acetamide
SMILESCc1cccc(CN2CCN(CC(=O)Nc3ccc(C#N)c(Cl)c3)CC2)c1
InChIInChI=1S/C21H23ClN4O/c1-16-3-2-4-17(11-16)14-25-7-9-26(10-8-25)15-21(27)24-19-6-5-18(13-23)20(22)12-19/h2-6,11-12H,7-10,14-15H2,1H3,(H,24,27)
InChIKeyNCBCXUBKEPTKQT-UHFFFAOYSA-N
MW382.90 g/mol
LogP3.28
Rot. Bonds5

About N-(3-chloro-4-cyanophenyl)-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]acetamide

N-(3-chloro-4-cyanophenyl)-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]acetamide (PubChem CID 46807779) has the molecular formula C21H23ClN4O and a molecular weight of 382.90 g/mol. Its IUPAC name is N-(3-chloro-4-cyanophenyl)-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-cyanophenyl)-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]acetamide
PubChem CID46807779
Molecular FormulaC21H23ClN4O
Molecular Weight382.90 g/mol
Exact Mass382.16
IUPAC NameN-(3-chloro-4-cyanophenyl)-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]acetamide
SMILESCc1cccc(CN2CCN(CC(=O)Nc3ccc(C#N)c(Cl)c3)CC2)c1
InChIInChI=1S/C21H23ClN4O/c1-16-3-2-4-17(11-16)14-25-7-9-26(10-8-25)15-21(27)24-19-6-5-18(13-23)20(22)12-19/h2-6,11-12H,7-10,14-15H2,1H3,(H,24,27)
InChIKeyNCBCXUBKEPTKQT-UHFFFAOYSA-N
XLogP3.28
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.90
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-acetylpiperazin-1-yl)-N-(3-chloro-4-cyanophenyl)acetamide
CID 2117238
N-methyl-4-[[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]acetyl]amino]benzamide
CID 8597810
N-(3-chloro-4-cyanophenyl)-2-[4-(furan-2-carbonyl)piperazin-1-yl]acetamide
CID 3539401
N-(3-chloro-4-cyanophenyl)-2-[4-(3-methoxyphenyl)piperazin-1-yl]acetamide
CID 2698398
N-(3-chloro-4-cyanophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 8541968
N-(2,4-dichlorophenyl)-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]acetamide
CID 9266510
2-[4-(benzenesulfonyl)piperazin-1-yl]-N-(3-chloro-4-cyanophenyl)acetamide
CID 9104928
2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-(3-cyanophenyl)acetamide
CID 55362309
N-(3-cyano-4,5-dimethylfuran-2-yl)-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]acetamide
CID 46689396
N-(3-chloro-4-cyanophenyl)-2-[4-(hydroxymethyl)piperidin-1-yl]acetamide
CID 60966755
N-(3-chloro-4-methylphenyl)-4-[(3-methylphenyl)methyl]piperazine-1-carboxamide
CID 113106860
N-(2-chloro-4-fluorophenyl)-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]acetamide
CID 9266452

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-cyanophenyl)-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]acetamide?
The IUPAC name of N-(3-chloro-4-cyanophenyl)-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]acetamide (CID 46807779) is N-(3-chloro-4-cyanophenyl)-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-(3-chloro-4-cyanophenyl)-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-(3-chloro-4-cyanophenyl)-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]acetamide is Cc1cccc(CN2CCN(CC(=O)Nc3ccc(C#N)c(Cl)c3)CC2)c1.
What is the InChIKey of N-(3-chloro-4-cyanophenyl)-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]acetamide?
The InChIKey is NCBCXUBKEPTKQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O/c1-16-3-2-4-17(11-16)14-25-7-9-26(10-8-25)15-21(27)24-19-6-5-18(13-23)20(22)12-19/h2-6,11-12H,7-10,14-15H2,1H3,(H,24,27).
What are the key properties of N-(3-chloro-4-cyanophenyl)-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]acetamide?
N-(3-chloro-4-cyanophenyl)-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]acetamide has a molecular weight of 382.90 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-cyanophenyl)-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 46807779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).