methyl N-[4-[[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenyl]carbamate;hydroiodide

C21H27FIN5O2 — CID 111148975

IUPACmethyl N-[4-[[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenyl]carbamate;hydroiodide
SMILESC/N=C(\NCc1ccc(NC(=O)OC)cc1)N1CCN(c2ccccc2F)CC1.I
InChIInChI=1S/C21H26FN5O2.HI/c1-23-20(24-15-16-7-9-17(10-8-16)25-21(28)29-2)27-13-11-26(12-14-27)19-6-4-3-5-18(19)22;/h3-10H,11-15H2,1-2H3,(H,23,24)(H,25,28);1H
InChIKeyPLLQCQQSIBFXBF-UHFFFAOYSA-N
MW527.38 g/mol
LogP3.52
Rot. Bonds4

About methyl N-[4-[[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenyl]carbamate;hydroiodide

methyl N-[4-[[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenyl]carbamate;hydroiodide (PubChem CID 111148975) has the molecular formula C21H27FIN5O2 and a molecular weight of 527.38 g/mol. Its IUPAC name is methyl N-[4-[[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenyl]carbamate;hydroiodide.

Molecular Properties

Compound Namemethyl N-[4-[[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenyl]carbamate;hydroiodide
PubChem CID111148975
Molecular FormulaC21H27FIN5O2
Molecular Weight527.38 g/mol
Exact Mass527.12
IUPAC Namemethyl N-[4-[[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenyl]carbamate;hydroiodide
SMILESC/N=C(\NCc1ccc(NC(=O)OC)cc1)N1CCN(c2ccccc2F)CC1.I
InChIInChI=1S/C21H26FN5O2.HI/c1-23-20(24-15-16-7-9-17(10-8-16)25-21(28)29-2)27-13-11-26(12-14-27)19-6-4-3-5-18(19)22;/h3-10H,11-15H2,1-2H3,(H,23,24)(H,25,28);1H
InChIKeyPLLQCQQSIBFXBF-UHFFFAOYSA-N
XLogP3.52
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.38
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze methyl N-[4-[[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenyl]carbamate;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide
CID 111148783
N-ethyl-4-[[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide
CID 111149080
N-[(4-cyanophenyl)methyl]-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111149253
N-(4-fluorophenyl)-2-[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]acetamide
CID 111148741
N-[(4-fluorophenyl)methyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111133655
tert-butyl N-[2-[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]carbamate
CID 111149232
4-(2-fluorophenyl)-N-[[3-(methoxymethyl)phenyl]methyl]-N'-methylpiperazine-1-carboximidamide
CID 111148823
methyl 4-[[[C-[4-(2-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzoate
CID 111132525
4-(2-fluorophenyl)-N-[(2-methoxy-4-pyridinyl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111148470
N-[4-[[[C-[4-(2-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenyl]furan-2-carboxamide
CID 111133677
N-[3-[[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 111148340
N-(1,3-benzodioxol-5-ylmethyl)-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide
CID 111149038

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenyl]carbamate;hydroiodide?
The IUPAC name of methyl N-[4-[[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenyl]carbamate;hydroiodide (CID 111148975) is methyl N-[4-[[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenyl]carbamate;hydroiodide.
What is the SMILES notation for methyl N-[4-[[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenyl]carbamate;hydroiodide?
The canonical SMILES for methyl N-[4-[[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenyl]carbamate;hydroiodide is C/N=C(\NCc1ccc(NC(=O)OC)cc1)N1CCN(c2ccccc2F)CC1.I.
What is the InChIKey of methyl N-[4-[[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenyl]carbamate;hydroiodide?
The InChIKey is PLLQCQQSIBFXBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN5O2.HI/c1-23-20(24-15-16-7-9-17(10-8-16)25-21(28)29-2)27-13-11-26(12-14-27)19-6-4-3-5-18(19)22;/h3-10H,11-15H2,1-2H3,(H,23,24)(H,25,28);1H.
What are the key properties of methyl N-[4-[[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenyl]carbamate;hydroiodide?
methyl N-[4-[[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenyl]carbamate;hydroiodide has a molecular weight of 527.38 g/mol, XLogP of 3.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenyl]carbamate;hydroiodide is sourced from PubChem (CID 111148975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).