N-[4-(cyanomethyl)phenyl]-2-(3-methylpiperazin-1-yl)acetamide

C15H20N4O — CID 65449601

IUPACN-[4-(cyanomethyl)phenyl]-2-(3-methylpiperazin-1-yl)acetamide
SMILESCC1CN(CC(=O)Nc2ccc(CC#N)cc2)CCN1
InChIInChI=1S/C15H20N4O/c1-12-10-19(9-8-17-12)11-15(20)18-14-4-2-13(3-5-14)6-7-16/h2-5,12,17H,6,8-11H2,1H3,(H,18,20)
InChIKeyRBQCLMJBZNSPLA-UHFFFAOYSA-N
MW272.35 g/mol
LogP0.98
Rot. Bonds4

About N-[4-(cyanomethyl)phenyl]-2-(3-methylpiperazin-1-yl)acetamide

N-[4-(cyanomethyl)phenyl]-2-(3-methylpiperazin-1-yl)acetamide (PubChem CID 65449601) has the molecular formula C15H20N4O and a molecular weight of 272.35 g/mol. Its IUPAC name is N-[4-(cyanomethyl)phenyl]-2-(3-methylpiperazin-1-yl)acetamide.

Molecular Properties

Compound NameN-[4-(cyanomethyl)phenyl]-2-(3-methylpiperazin-1-yl)acetamide
PubChem CID65449601
Molecular FormulaC15H20N4O
Molecular Weight272.35 g/mol
Exact Mass272.16
IUPAC NameN-[4-(cyanomethyl)phenyl]-2-(3-methylpiperazin-1-yl)acetamide
SMILESCC1CN(CC(=O)Nc2ccc(CC#N)cc2)CCN1
InChIInChI=1S/C15H20N4O/c1-12-10-19(9-8-17-12)11-15(20)18-14-4-2-13(3-5-14)6-7-16/h2-5,12,17H,6,8-11H2,1H3,(H,18,20)
InChIKeyRBQCLMJBZNSPLA-UHFFFAOYSA-N
XLogP0.98
TPSA68.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-ethylphenyl)-2-[(3S)-3-methylpiperazin-1-yl]acetamide
CID 104976875
N-(4-fluorophenyl)-2-[(3R)-3-methylpiperazin-1-yl]acetamide
CID 104975542
N-(4-chlorophenyl)-2-(3-methylpiperazin-1-yl)acetamide;hydrochloride
CID 119924493
N-[4-(cyanomethyl)phenyl]-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]acetamide
CID 9034213
N-[4-(cyanomethyl)phenyl]-2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]acetamide
CID 79410718
N-[4-(cyanomethyl)phenyl]-2-piperidin-1-ylacetamide
CID 9032808
N-(3-chloro-4-methylphenyl)-2-(3-methylpiperazin-1-yl)acetamide
CID 65448449
N-[4-(cyanomethyl)phenyl]-2-[(2S)-2-methylpiperazin-1-yl]acetamide
CID 82755602
N-[4-(cyanomethyl)phenyl]-2-[4-(hydroxymethyl)piperidin-1-yl]acetamide
CID 62020265
N-(3-chlorophenyl)-2-[(3S)-3-methylpiperazin-1-yl]acetamide
CID 104976986
N-(3-chlorophenyl)-2-(3-methylpiperazin-1-yl)acetamide
CID 65449046
N-(3-chlorophenyl)-2-(3-methylpiperazin-1-yl)acetamide;hydrochloride
CID 119924663

Frequently Asked Questions

What is the IUPAC name of N-[4-(cyanomethyl)phenyl]-2-(3-methylpiperazin-1-yl)acetamide?
The IUPAC name of N-[4-(cyanomethyl)phenyl]-2-(3-methylpiperazin-1-yl)acetamide (CID 65449601) is N-[4-(cyanomethyl)phenyl]-2-(3-methylpiperazin-1-yl)acetamide.
What is the SMILES notation for N-[4-(cyanomethyl)phenyl]-2-(3-methylpiperazin-1-yl)acetamide?
The canonical SMILES for N-[4-(cyanomethyl)phenyl]-2-(3-methylpiperazin-1-yl)acetamide is CC1CN(CC(=O)Nc2ccc(CC#N)cc2)CCN1.
What is the InChIKey of N-[4-(cyanomethyl)phenyl]-2-(3-methylpiperazin-1-yl)acetamide?
The InChIKey is RBQCLMJBZNSPLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O/c1-12-10-19(9-8-17-12)11-15(20)18-14-4-2-13(3-5-14)6-7-16/h2-5,12,17H,6,8-11H2,1H3,(H,18,20).
What are the key properties of N-[4-(cyanomethyl)phenyl]-2-(3-methylpiperazin-1-yl)acetamide?
N-[4-(cyanomethyl)phenyl]-2-(3-methylpiperazin-1-yl)acetamide has a molecular weight of 272.35 g/mol, XLogP of 0.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(cyanomethyl)phenyl]-2-(3-methylpiperazin-1-yl)acetamide is sourced from PubChem (CID 65449601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).