N-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-3-methylbenzamide

C20H22N4O — CID 3645619

IUPACN-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NCN2CCN(c3ccccc3C#N)CC2)c1
InChIInChI=1S/C20H22N4O/c1-16-5-4-7-17(13-16)20(25)22-15-23-9-11-24(12-10-23)19-8-3-2-6-18(19)14-21/h2-8,13H,9-12,15H2,1H3,(H,22,25)
InChIKeyDNULYRGWTFLJQL-UHFFFAOYSA-N
MW334.42 g/mol
LogP2.38
Rot. Bonds4

About N-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-3-methylbenzamide

N-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-3-methylbenzamide (PubChem CID 3645619) has the molecular formula C20H22N4O and a molecular weight of 334.42 g/mol. Its IUPAC name is N-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-3-methylbenzamide
PubChem CID3645619
Molecular FormulaC20H22N4O
Molecular Weight334.42 g/mol
Exact Mass334.18
IUPAC NameN-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NCN2CCN(c3ccccc3C#N)CC2)c1
InChIInChI=1S/C20H22N4O/c1-16-5-4-7-17(13-16)20(25)22-15-23-9-11-24(12-10-23)19-8-3-2-6-18(19)14-21/h2-8,13H,9-12,15H2,1H3,(H,22,25)
InChIKeyDNULYRGWTFLJQL-UHFFFAOYSA-N
XLogP2.38
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-3-methylbenzamide?
The IUPAC name of N-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-3-methylbenzamide (CID 3645619) is N-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-3-methylbenzamide.
What is the SMILES notation for N-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-3-methylbenzamide?
The canonical SMILES for N-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-3-methylbenzamide is Cc1cccc(C(=O)NCN2CCN(c3ccccc3C#N)CC2)c1.
What is the InChIKey of N-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-3-methylbenzamide?
The InChIKey is DNULYRGWTFLJQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O/c1-16-5-4-7-17(13-16)20(25)22-15-23-9-11-24(12-10-23)19-8-3-2-6-18(19)14-21/h2-8,13H,9-12,15H2,1H3,(H,22,25).
What are the key properties of N-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-3-methylbenzamide?
N-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-3-methylbenzamide has a molecular weight of 334.42 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-3-methylbenzamide is sourced from PubChem (CID 3645619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).