3-[2-[[C-(4-benzylidenepiperidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-N,N-dimethylbenzamide

C25H32N4O — CID 109414995

IUPAC3-[2-[[C-(4-benzylidenepiperidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-N,N-dimethylbenzamide
SMILESC/N=C(\NCCc1cccc(C(=O)N(C)C)c1)N1CCC(=Cc2ccccc2)CC1
InChIInChI=1S/C25H32N4O/c1-26-25(27-15-12-21-10-7-11-23(19-21)24(30)28(2)3)29-16-13-22(14-17-29)18-20-8-5-4-6-9-20/h4-11,18-19H,12-17H2,1-3H3,(H,26,27)
InChIKeyPHBHCQMBUWDXSZ-UHFFFAOYSA-N
MW404.56 g/mol
LogP3.69
Rot. Bonds5

About 3-[2-[[C-(4-benzylidenepiperidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-N,N-dimethylbenzamide

3-[2-[[C-(4-benzylidenepiperidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-N,N-dimethylbenzamide (PubChem CID 109414995) has the molecular formula C25H32N4O and a molecular weight of 404.56 g/mol. Its IUPAC name is 3-[2-[[C-(4-benzylidenepiperidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[2-[[C-(4-benzylidenepiperidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-N,N-dimethylbenzamide
PubChem CID109414995
Molecular FormulaC25H32N4O
Molecular Weight404.56 g/mol
Exact Mass404.26
IUPAC Name3-[2-[[C-(4-benzylidenepiperidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-N,N-dimethylbenzamide
SMILESC/N=C(\NCCc1cccc(C(=O)N(C)C)c1)N1CCC(=Cc2ccccc2)CC1
InChIInChI=1S/C25H32N4O/c1-26-25(27-15-12-21-10-7-11-23(19-21)24(30)28(2)3)29-16-13-22(14-17-29)18-20-8-5-4-6-9-20/h4-11,18-19H,12-17H2,1-3H3,(H,26,27)
InChIKeyPHBHCQMBUWDXSZ-UHFFFAOYSA-N
XLogP3.69
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 53.69
H-Bond Donors ≤ 51
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

3-[[[C-(4-benzylidenepiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide
CID 109415520
N-[2-[[C-(4-benzylidenepiperidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]benzamide
CID 109414731
4-benzylidene-N'-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]piperidine-1-carboximidamide;hydroiodide
CID 109414678
3-[2-[[C-[4-(2,5-difluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 109451109
2-[3-[[[C-(4-benzylidenepiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide
CID 109415355
3-[2-[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 109489133
3-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 109486377
N-[2-[[C-(4-benzylidenepiperidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-3-methoxybenzamide;hydroiodide
CID 109415014
3-[2-[[N-[2-(4-acetylpiperazin-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111668430
4-benzylidene-N-(2-ethylsulfonylethyl)-N'-methylpiperidine-1-carboximidamide
CID 109414255
4-benzylidene-N-[2-(6-chloro-3-pyridinyl)ethyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide
CID 109414663
N,N-dimethyl-3-[2-[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111669505

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[C-(4-benzylidenepiperidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-N,N-dimethylbenzamide?
The IUPAC name of 3-[2-[[C-(4-benzylidenepiperidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-N,N-dimethylbenzamide (CID 109414995) is 3-[2-[[C-(4-benzylidenepiperidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[2-[[C-(4-benzylidenepiperidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[2-[[C-(4-benzylidenepiperidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-N,N-dimethylbenzamide is C/N=C(\NCCc1cccc(C(=O)N(C)C)c1)N1CCC(=Cc2ccccc2)CC1.
What is the InChIKey of 3-[2-[[C-(4-benzylidenepiperidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-N,N-dimethylbenzamide?
The InChIKey is PHBHCQMBUWDXSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O/c1-26-25(27-15-12-21-10-7-11-23(19-21)24(30)28(2)3)29-16-13-22(14-17-29)18-20-8-5-4-6-9-20/h4-11,18-19H,12-17H2,1-3H3,(H,26,27).
What are the key properties of 3-[2-[[C-(4-benzylidenepiperidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-N,N-dimethylbenzamide?
3-[2-[[C-(4-benzylidenepiperidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-N,N-dimethylbenzamide has a molecular weight of 404.56 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[C-(4-benzylidenepiperidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 109414995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).