2-[3-[[[C-(4-benzylidenepiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide

C25H32N4O2 — CID 109415355

IUPAC2-[3-[[[C-(4-benzylidenepiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide
SMILESC/N=C(\NCc1cccc(OCC(=O)N(C)C)c1)N1CCC(=Cc2ccccc2)CC1
InChIInChI=1S/C25H32N4O2/c1-26-25(29-14-12-21(13-15-29)16-20-8-5-4-6-9-20)27-18-22-10-7-11-23(17-22)31-19-24(30)28(2)3/h4-11,16-17H,12-15,18-19H2,1-3H3,(H,26,27)
InChIKeyDRXZHGKTJAGGNQ-UHFFFAOYSA-N
MW420.56 g/mol
LogP3.41
Rot. Bonds6

About 2-[3-[[[C-(4-benzylidenepiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide

2-[3-[[[C-(4-benzylidenepiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide (PubChem CID 109415355) has the molecular formula C25H32N4O2 and a molecular weight of 420.56 g/mol. Its IUPAC name is 2-[3-[[[C-(4-benzylidenepiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[3-[[[C-(4-benzylidenepiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide
PubChem CID109415355
Molecular FormulaC25H32N4O2
Molecular Weight420.56 g/mol
Exact Mass420.25
IUPAC Name2-[3-[[[C-(4-benzylidenepiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide
SMILESC/N=C(\NCc1cccc(OCC(=O)N(C)C)c1)N1CCC(=Cc2ccccc2)CC1
InChIInChI=1S/C25H32N4O2/c1-26-25(29-14-12-21(13-15-29)16-20-8-5-4-6-9-20)27-18-22-10-7-11-23(17-22)31-19-24(30)28(2)3/h4-11,16-17H,12-15,18-19H2,1-3H3,(H,26,27)
InChIKeyDRXZHGKTJAGGNQ-UHFFFAOYSA-N
XLogP3.41
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 53.41
H-Bond Donors ≤ 51
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

2-[3-[[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide
CID 110959423
2-[3-[[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide
CID 111738498
2-[3-[[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide
CID 111724717
3-[[[C-(4-benzylidenepiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide
CID 109415520
2-[3-[[[C-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide
CID 111269398
ethyl 1-[N-[[3-[2-(dimethylamino)-2-oxoethoxy]phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155307
3-[2-[[C-(4-benzylidenepiperidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 109414995
4-benzylidene-N'-methyl-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]piperidine-1-carboximidamide
CID 109415152
4-benzylidene-N'-methyl-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide
CID 109414747
2-[3-[[[C-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide
CID 111731295
4-benzylidene-N-[(3-fluoro-4-hydroxyphenyl)methyl]-N'-methylpiperidine-1-carboximidamide
CID 109414828
N,N-dimethyl-2-[3-[[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]methyl]phenoxy]acetamide;hydroiodide
CID 110979574

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[[C-(4-benzylidenepiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide?
The IUPAC name of 2-[3-[[[C-(4-benzylidenepiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide (CID 109415355) is 2-[3-[[[C-(4-benzylidenepiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[3-[[[C-(4-benzylidenepiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide?
The canonical SMILES for 2-[3-[[[C-(4-benzylidenepiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide is C/N=C(\NCc1cccc(OCC(=O)N(C)C)c1)N1CCC(=Cc2ccccc2)CC1.
What is the InChIKey of 2-[3-[[[C-(4-benzylidenepiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide?
The InChIKey is DRXZHGKTJAGGNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O2/c1-26-25(29-14-12-21(13-15-29)16-20-8-5-4-6-9-20)27-18-22-10-7-11-23(17-22)31-19-24(30)28(2)3/h4-11,16-17H,12-15,18-19H2,1-3H3,(H,26,27).
What are the key properties of 2-[3-[[[C-(4-benzylidenepiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide?
2-[3-[[[C-(4-benzylidenepiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide has a molecular weight of 420.56 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[[C-(4-benzylidenepiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide is sourced from PubChem (CID 109415355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).