tert-butyl N-[2-[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]carbamate

C19H30FN5O2 — CID 111149232

IUPACtert-butyl N-[2-[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]carbamate
SMILESC/N=C(\NCCNC(=O)OC(C)(C)C)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C19H30FN5O2/c1-19(2,3)27-18(26)23-10-9-22-17(21-4)25-13-11-24(12-14-25)16-8-6-5-7-15(16)20/h5-8H,9-14H2,1-4H3,(H,21,22)(H,23,26)
InChIKeyRTVIUKRXGCZGNG-UHFFFAOYSA-N
MW379.48 g/mol
LogP2.05
Rot. Bonds4

About tert-butyl N-[2-[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]carbamate

tert-butyl N-[2-[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]carbamate (PubChem CID 111149232) has the molecular formula C19H30FN5O2 and a molecular weight of 379.48 g/mol. Its IUPAC name is tert-butyl N-[2-[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]carbamate
PubChem CID111149232
Molecular FormulaC19H30FN5O2
Molecular Weight379.48 g/mol
Exact Mass379.24
IUPAC Nametert-butyl N-[2-[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]carbamate
SMILESC/N=C(\NCCNC(=O)OC(C)(C)C)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C19H30FN5O2/c1-19(2,3)27-18(26)23-10-9-22-17(21-4)25-13-11-24(12-14-25)16-8-6-5-7-15(16)20/h5-8H,9-14H2,1-4H3,(H,21,22)(H,23,26)
InChIKeyRTVIUKRXGCZGNG-UHFFFAOYSA-N
XLogP2.05
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[[N-methyl-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]ethyl]carbamate
CID 110962149
3-[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N,N-dimethylpropanamide
CID 111148259
methyl N-[4-[[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenyl]carbamate;hydroiodide
CID 111148975
N-[2-(benzenesulfonyl)ethyl]-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111149105
N-[2-[[C-[4-(2-hydroxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]benzamide
CID 111186056
tert-butyl 2-[[C-[4-(2,5-difluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]acetate
CID 109450581
4-(2-fluorophenyl)-N'-methyl-N-(2-prop-2-enylsulfanylethyl)piperazine-1-carboximidamide
CID 111148893
N-[3-[ethylsulfonyl(methyl)amino]propyl]-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide
CID 111148849
tert-butyl N-[2-[[ethylamino-[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]amino]ethyl]carbamate;hydroiodide
CID 111185755
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[(2-methylpropan-2-yl)oxy]ethanone
CID 115950323
N-(4-fluorophenyl)-2-[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]acetamide
CID 111148741
4-[[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide
CID 111148783

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]carbamate (CID 111149232) is tert-butyl N-[2-[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]carbamate is C/N=C(\NCCNC(=O)OC(C)(C)C)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of tert-butyl N-[2-[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]carbamate?
The InChIKey is RTVIUKRXGCZGNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30FN5O2/c1-19(2,3)27-18(26)23-10-9-22-17(21-4)25-13-11-24(12-14-25)16-8-6-5-7-15(16)20/h5-8H,9-14H2,1-4H3,(H,21,22)(H,23,26).
What are the key properties of tert-butyl N-[2-[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]carbamate?
tert-butyl N-[2-[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]carbamate has a molecular weight of 379.48 g/mol, XLogP of 2.05, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]carbamate is sourced from PubChem (CID 111149232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).