2-[[[C-(4-benzylidenepiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide

C24H29FN4O — CID 109415058

IUPAC2-[[[C-(4-benzylidenepiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide
SMILESC/N=C(\NCC(Cc1ccc(F)cc1)C(N)=O)N1CCC(=Cc2ccccc2)CC1
InChIInChI=1S/C24H29FN4O/c1-27-24(28-17-21(23(26)30)16-19-7-9-22(25)10-8-19)29-13-11-20(12-14-29)15-18-5-3-2-4-6-18/h2-10,15,21H,11-14,16-17H2,1H3,(H2,26,30)(H,27,28)
InChIKeyJWVJJNXHJNBOCN-UHFFFAOYSA-N
MW408.52 g/mol
LogP3.22
Rot. Bonds6

About 2-[[[C-(4-benzylidenepiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide

2-[[[C-(4-benzylidenepiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide (PubChem CID 109415058) has the molecular formula C24H29FN4O and a molecular weight of 408.52 g/mol. Its IUPAC name is 2-[[[C-(4-benzylidenepiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide.

Molecular Properties

Compound Name2-[[[C-(4-benzylidenepiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide
PubChem CID109415058
Molecular FormulaC24H29FN4O
Molecular Weight408.52 g/mol
Exact Mass408.23
IUPAC Name2-[[[C-(4-benzylidenepiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide
SMILESC/N=C(\NCC(Cc1ccc(F)cc1)C(N)=O)N1CCC(=Cc2ccccc2)CC1
InChIInChI=1S/C24H29FN4O/c1-27-24(28-17-21(23(26)30)16-19-7-9-22(25)10-8-19)29-13-11-20(12-14-29)15-18-5-3-2-4-6-18/h2-10,15,21H,11-14,16-17H2,1H3,(H2,26,30)(H,27,28)
InChIKeyJWVJJNXHJNBOCN-UHFFFAOYSA-N
XLogP3.22
TPSA70.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 53.22
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

2-[[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide
CID 110959617
2-[(4-fluorophenyl)methyl]-3-[[N-methyl-C-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)carbonimidoyl]amino]propanamide;hydroiodide
CID 111263796
4-benzylidene-N-(2,2-difluoroethyl)-N'-methylpiperidine-1-carboximidamide
CID 109414843
2-[[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide
CID 109443314
2-[(4-fluorophenyl)methyl]-3-[[C-[4-(3-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanamide
CID 111290887
2-[[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide
CID 109486161
2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111326531
2-[(4-fluorophenyl)methyl]-3-[[C-[3-(methoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]propanamide;hydroiodide
CID 111736382
4-benzylidene-N'-methyl-N-(2-oxo-2-piperidin-1-ylethyl)piperidine-1-carboximidamide;hydroiodide
CID 109415055
4-benzylidene-N-[(3-fluoro-4-hydroxyphenyl)methyl]-N'-methylpiperidine-1-carboximidamide
CID 109414828
N-[2-[[C-(4-benzylidenepiperidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]benzamide
CID 109414731
4-[[[C-(4-benzylidenepiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
CID 109414541

Frequently Asked Questions

What is the IUPAC name of 2-[[[C-(4-benzylidenepiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide?
The IUPAC name of 2-[[[C-(4-benzylidenepiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide (CID 109415058) is 2-[[[C-(4-benzylidenepiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide.
What is the SMILES notation for 2-[[[C-(4-benzylidenepiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide?
The canonical SMILES for 2-[[[C-(4-benzylidenepiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide is C/N=C(\NCC(Cc1ccc(F)cc1)C(N)=O)N1CCC(=Cc2ccccc2)CC1.
What is the InChIKey of 2-[[[C-(4-benzylidenepiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide?
The InChIKey is JWVJJNXHJNBOCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN4O/c1-27-24(28-17-21(23(26)30)16-19-7-9-22(25)10-8-19)29-13-11-20(12-14-29)15-18-5-3-2-4-6-18/h2-10,15,21H,11-14,16-17H2,1H3,(H2,26,30)(H,27,28).
What are the key properties of 2-[[[C-(4-benzylidenepiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide?
2-[[[C-(4-benzylidenepiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide has a molecular weight of 408.52 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[C-(4-benzylidenepiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide is sourced from PubChem (CID 109415058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).