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

C23H30FN5O — CID 110959617

IUPAC2-[[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide
SMILESC/N=C(\NCC(Cc1ccc(F)cc1)C(N)=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H30FN5O/c1-26-23(27-16-20(22(25)30)15-18-7-9-21(24)10-8-18)29-13-11-28(12-14-29)17-19-5-3-2-4-6-19/h2-10,20H,11-17H2,1H3,(H2,25,30)(H,26,27)
InChIKeyKWXJNNHUYVIBJZ-UHFFFAOYSA-N
MW411.53 g/mol
LogP1.86
Rot. Bonds7

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

2-[[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide (PubChem CID 110959617) has the molecular formula C23H30FN5O and a molecular weight of 411.53 g/mol. Its IUPAC name is 2-[[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide.

Molecular Properties

Compound Name2-[[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide
PubChem CID110959617
Molecular FormulaC23H30FN5O
Molecular Weight411.53 g/mol
Exact Mass411.24
IUPAC Name2-[[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide
SMILESC/N=C(\NCC(Cc1ccc(F)cc1)C(N)=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H30FN5O/c1-26-23(27-16-20(22(25)30)15-18-7-9-21(24)10-8-18)29-13-11-28(12-14-29)17-19-5-3-2-4-6-19/h2-10,20H,11-17H2,1H3,(H2,25,30)(H,26,27)
InChIKeyKWXJNNHUYVIBJZ-UHFFFAOYSA-N
XLogP1.86
TPSA73.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 51.86
H-Bond Donors ≤ 52
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-[(4-fluorophenyl)methyl]-3-[[N-methyl-C-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)carbonimidoyl]amino]propanamide;hydroiodide
CID 111263796
2-[(4-fluorophenyl)methyl]-3-[[C-[4-(3-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanamide
CID 111290887
2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111411972
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-[[N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111375716
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
2-[[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide
CID 109486161
2-[[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide
CID 110950611
N-[2-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide
CID 110959953
N-benzyl-3-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]propanamide
CID 110959957
4-[[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-N-methylbenzamide
CID 110959433

Frequently Asked Questions

What is the IUPAC name of 2-[[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide?
The IUPAC name of 2-[[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide (CID 110959617) is 2-[[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide.
What is the SMILES notation for 2-[[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide?
The canonical SMILES for 2-[[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide is C/N=C(\NCC(Cc1ccc(F)cc1)C(N)=O)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 2-[[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide?
The InChIKey is KWXJNNHUYVIBJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN5O/c1-26-23(27-16-20(22(25)30)15-18-7-9-21(24)10-8-18)29-13-11-28(12-14-29)17-19-5-3-2-4-6-19/h2-10,20H,11-17H2,1H3,(H2,25,30)(H,26,27).
What are the key properties of 2-[[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide?
2-[[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide has a molecular weight of 411.53 g/mol, XLogP of 1.86, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide is sourced from PubChem (CID 110959617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).