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

C17H24N4O — CID 18124456

IUPACN-(2-cyanoethyl)-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]acetamide
SMILESCc1cccc(CN2CCN(CC(=O)NCCC#N)CC2)c1
InChIInChI=1S/C17H24N4O/c1-15-4-2-5-16(12-15)13-20-8-10-21(11-9-20)14-17(22)19-7-3-6-18/h2,4-5,12H,3,7-11,13-14H2,1H3,(H,19,22)
InChIKeyWQMIFCXTUDWATQ-UHFFFAOYSA-N
MW300.41 g/mol
LogP1.14
Rot. Bonds6

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

N-(2-cyanoethyl)-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]acetamide (PubChem CID 18124456) has the molecular formula C17H24N4O and a molecular weight of 300.41 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]acetamide
PubChem CID18124456
Molecular FormulaC17H24N4O
Molecular Weight300.41 g/mol
Exact Mass300.20
IUPAC NameN-(2-cyanoethyl)-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]acetamide
SMILESCc1cccc(CN2CCN(CC(=O)NCCC#N)CC2)c1
InChIInChI=1S/C17H24N4O/c1-15-4-2-5-16(12-15)13-20-8-10-21(11-9-20)14-17(22)19-7-3-6-18/h2,4-5,12H,3,7-11,13-14H2,1H3,(H,19,22)
InChIKeyWQMIFCXTUDWATQ-UHFFFAOYSA-N
XLogP1.14
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.41
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-cyanoethyl)-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetamide
CID 34706072
N-[(2-chlorophenyl)methyl]-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]acetamide
CID 9266447
N-(3-cyano-4,5-dimethylfuran-2-yl)-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]acetamide
CID 46689396
N-(2,4-dimethylphenyl)-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]acetamide
CID 9266501
N-(2,6-diethylphenyl)-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]acetamide
CID 9266469
N-methyl-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-N-[2-oxo-2-(propylamino)ethyl]acetamide
CID 8597726
N-(3-chloro-4-cyanophenyl)-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]acetamide
CID 46807779
2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-N-(propan-2-ylcarbamoyl)acetamide
CID 9266085
N-(5-chloro-2-methylphenyl)-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]acetamide
CID 9266419
N-[(3-methylphenyl)methyl]-2-pyrrolidin-1-ylacetamide
CID 110687973
N-(2-bromo-4-methylphenyl)-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]acetamide
CID 9266537
2-[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide
CID 78871572

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]acetamide?
The IUPAC name of N-(2-cyanoethyl)-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]acetamide (CID 18124456) is N-(2-cyanoethyl)-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-(2-cyanoethyl)-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-(2-cyanoethyl)-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]acetamide is Cc1cccc(CN2CCN(CC(=O)NCCC#N)CC2)c1.
What is the InChIKey of N-(2-cyanoethyl)-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]acetamide?
The InChIKey is WQMIFCXTUDWATQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O/c1-15-4-2-5-16(12-15)13-20-8-10-21(11-9-20)14-17(22)19-7-3-6-18/h2,4-5,12H,3,7-11,13-14H2,1H3,(H,19,22).
What are the key properties of N-(2-cyanoethyl)-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]acetamide?
N-(2-cyanoethyl)-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]acetamide has a molecular weight of 300.41 g/mol, XLogP of 1.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 18124456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).