4-[[[C-(4-benzylpiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide

C22H28N4O — CID 111152730

IUPAC4-[[[C-(4-benzylpiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide
SMILESC/N=C(\NCc1ccc(C(N)=O)cc1)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C22H28N4O/c1-24-22(25-16-19-7-9-20(10-8-19)21(23)27)26-13-11-18(12-14-26)15-17-5-3-2-4-6-17/h2-10,18H,11-16H2,1H3,(H2,23,27)(H,24,25)
InChIKeyCNYKOFSSUGFEQU-UHFFFAOYSA-N
MW364.49 g/mol
LogP2.82
Rot. Bonds5

About 4-[[[C-(4-benzylpiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide

4-[[[C-(4-benzylpiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide (PubChem CID 111152730) has the molecular formula C22H28N4O and a molecular weight of 364.49 g/mol. Its IUPAC name is 4-[[[C-(4-benzylpiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide.

Molecular Properties

Compound Name4-[[[C-(4-benzylpiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide
PubChem CID111152730
Molecular FormulaC22H28N4O
Molecular Weight364.49 g/mol
Exact Mass364.23
IUPAC Name4-[[[C-(4-benzylpiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide
SMILESC/N=C(\NCc1ccc(C(N)=O)cc1)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C22H28N4O/c1-24-22(25-16-19-7-9-20(10-8-19)21(23)27)26-13-11-18(12-14-26)15-17-5-3-2-4-6-17/h2-10,18H,11-16H2,1H3,(H2,23,27)(H,24,25)
InChIKeyCNYKOFSSUGFEQU-UHFFFAOYSA-N
XLogP2.82
TPSA70.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

4-[[(N-methyl-C-pyrrolidin-1-ylcarbonimidoyl)amino]methyl]benzamide
CID 110934645
1-benzyl-3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-methylguanidine
CID 111749720
4-[[[C-[4-(2-hydroxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide
CID 111185383
4-[[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide
CID 111148783
4-[[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide
CID 109442531
N-[3-[[[C-(4-benzylpiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 111152527
N-[4-[2-[[C-(4-benzylpiperidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]phenyl]acetamide
CID 111152946
3-[[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-N-methylbenzamide
CID 111725009
4-[[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]methyl]benzamide;hydroiodide
CID 111219588
3-[[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111725008
4-benzyl-N'-methyl-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111152493
4-benzyl-N-[[2-(dimethylamino)-4-pyridinyl]methyl]-N'-methylpiperidine-1-carboximidamide
CID 111153004

Frequently Asked Questions

What is the IUPAC name of 4-[[[C-(4-benzylpiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide?
The IUPAC name of 4-[[[C-(4-benzylpiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide (CID 111152730) is 4-[[[C-(4-benzylpiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide.
What is the SMILES notation for 4-[[[C-(4-benzylpiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide?
The canonical SMILES for 4-[[[C-(4-benzylpiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide is C/N=C(\NCc1ccc(C(N)=O)cc1)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 4-[[[C-(4-benzylpiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide?
The InChIKey is CNYKOFSSUGFEQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O/c1-24-22(25-16-19-7-9-20(10-8-19)21(23)27)26-13-11-18(12-14-26)15-17-5-3-2-4-6-17/h2-10,18H,11-16H2,1H3,(H2,23,27)(H,24,25).
What are the key properties of 4-[[[C-(4-benzylpiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide?
4-[[[C-(4-benzylpiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide has a molecular weight of 364.49 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[C-(4-benzylpiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide is sourced from PubChem (CID 111152730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).