4-[[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-N-methylbenzamide

C22H29N5O — CID 110959433

IUPAC4-[[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-N-methylbenzamide
SMILESC/N=C(\NCc1ccc(C(=O)NC)cc1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H29N5O/c1-23-21(28)20-10-8-18(9-11-20)16-25-22(24-2)27-14-12-26(13-15-27)17-19-6-4-3-5-7-19/h3-11H,12-17H2,1-2H3,(H,23,28)(H,24,25)
InChIKeyZPOHLEDWNWILNB-UHFFFAOYSA-N
MW379.51 g/mol
LogP1.94
Rot. Bonds5

About 4-[[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-N-methylbenzamide

4-[[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-N-methylbenzamide (PubChem CID 110959433) has the molecular formula C22H29N5O and a molecular weight of 379.51 g/mol. Its IUPAC name is 4-[[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-N-methylbenzamide
PubChem CID110959433
Molecular FormulaC22H29N5O
Molecular Weight379.51 g/mol
Exact Mass379.24
IUPAC Name4-[[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-N-methylbenzamide
SMILESC/N=C(\NCc1ccc(C(=O)NC)cc1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H29N5O/c1-23-21(28)20-10-8-18(9-11-20)16-25-22(24-2)27-14-12-26(13-15-27)17-19-6-4-3-5-7-19/h3-11H,12-17H2,1-2H3,(H,23,28)(H,24,25)
InChIKeyZPOHLEDWNWILNB-UHFFFAOYSA-N
XLogP1.94
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-[[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
CID 110959660
4-benzyl-N'-methyl-N-[[4-(methylsulfamoyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 110960184
N-benzyl-3-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]propanamide
CID 110959957
4-benzyl-N-[[4-(methoxymethyl)phenyl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 110959550
4-[[[C-(4-benzylidenepiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
CID 109414541
4-benzyl-N'-methyl-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 110959528
N-[[4-(methylcarbamoyl)phenyl]methyl]-4-[(3-methylphenyl)methyl]piperazine-1-carboxamide
CID 134006341
N-methyl-4-[(4-phenylpiperazin-1-yl)methyl]benzamide
CID 1364206
4-[[[C-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111238054
4-benzyl-N'-methyl-N-(thiophen-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide
CID 110959518
N,4-dibenzylpiperazine-1-carboxamide;ethane
CID 91343107
2-[4-(carboxymethyl)-7-[[4-(methylcarbamoyl)phenyl]methyl]-1,4,7-triazonan-1-yl]acetic acid
CID 177187623

Frequently Asked Questions

What is the IUPAC name of 4-[[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-N-methylbenzamide?
The IUPAC name of 4-[[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-N-methylbenzamide (CID 110959433) is 4-[[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-N-methylbenzamide.
What is the SMILES notation for 4-[[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-N-methylbenzamide?
The canonical SMILES for 4-[[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-N-methylbenzamide is C/N=C(\NCc1ccc(C(=O)NC)cc1)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 4-[[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-N-methylbenzamide?
The InChIKey is ZPOHLEDWNWILNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O/c1-23-21(28)20-10-8-18(9-11-20)16-25-22(24-2)27-14-12-26(13-15-27)17-19-6-4-3-5-7-19/h3-11H,12-17H2,1-2H3,(H,23,28)(H,24,25).
What are the key properties of 4-[[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-N-methylbenzamide?
4-[[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-N-methylbenzamide has a molecular weight of 379.51 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-N-methylbenzamide is sourced from PubChem (CID 110959433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).