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

C24H33N5O2 — CID 110959423

IUPAC2-[3-[[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide
SMILESC/N=C(\NCc1cccc(OCC(=O)N(C)C)c1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C24H33N5O2/c1-25-24(29-14-12-28(13-15-29)18-20-8-5-4-6-9-20)26-17-21-10-7-11-22(16-21)31-19-23(30)27(2)3/h4-11,16H,12-15,17-19H2,1-3H3,(H,25,26)
InChIKeyBCDMRJOSHFQVEU-UHFFFAOYSA-N
MW423.56 g/mol
LogP2.05
Rot. Bonds7

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

2-[3-[[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide (PubChem CID 110959423) has the molecular formula C24H33N5O2 and a molecular weight of 423.56 g/mol. Its IUPAC name is 2-[3-[[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[3-[[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide
PubChem CID110959423
Molecular FormulaC24H33N5O2
Molecular Weight423.56 g/mol
Exact Mass423.26
IUPAC Name2-[3-[[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide
SMILESC/N=C(\NCc1cccc(OCC(=O)N(C)C)c1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C24H33N5O2/c1-25-24(29-14-12-28(13-15-29)18-20-8-5-4-6-9-20)26-17-21-10-7-11-22(16-21)31-19-23(30)27(2)3/h4-11,16H,12-15,17-19H2,1-3H3,(H,25,26)
InChIKeyBCDMRJOSHFQVEU-UHFFFAOYSA-N
XLogP2.05
TPSA60.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-benzylidenepiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide
CID 109415355
2-[3-[[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide
CID 110985322
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
ethyl 1-[N-[[3-[2-(dimethylamino)-2-oxoethoxy]phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155307
2-[3-[[[C-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide
CID 111731295
2-[3-[[[C-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide
CID 111269398
3-[[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
CID 110959660
4-benzyl-N-[[2-(dimethylamino)-4-pyridinyl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 110959584
N-ethyl-2-[3-[[[N-methyl-C-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]carbonimidoyl]amino]methyl]phenoxy]acetamide
CID 111218567
tert-butyl N-[1-[N-[[3-[2-(dimethylamino)-2-oxoethoxy]phenyl]methyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111729319
2-[3-[[[N-methyl-C-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]carbonimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111985214

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide?
The IUPAC name of 2-[3-[[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide (CID 110959423) is 2-[3-[[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[3-[[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide?
The canonical SMILES for 2-[3-[[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide is C/N=C(\NCc1cccc(OCC(=O)N(C)C)c1)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 2-[3-[[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide?
The InChIKey is BCDMRJOSHFQVEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O2/c1-25-24(29-14-12-28(13-15-29)18-20-8-5-4-6-9-20)26-17-21-10-7-11-22(16-21)31-19-23(30)27(2)3/h4-11,16H,12-15,17-19H2,1-3H3,(H,25,26).
What are the key properties of 2-[3-[[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide?
2-[3-[[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide has a molecular weight of 423.56 g/mol, XLogP of 2.05, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide is sourced from PubChem (CID 110959423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).