4-(2,5-difluorophenyl)-N-[[1-(2-ethoxyethyl)cyclopropyl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide

C20H31F2IN4O — CID 109451264

IUPAC4-(2,5-difluorophenyl)-N-[[1-(2-ethoxyethyl)cyclopropyl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
SMILESCCOCCC1(CN/C(=N\C)N2CCN(c3cc(F)ccc3F)CC2)CC1.I
InChIInChI=1S/C20H30F2N4O.HI/c1-3-27-13-8-20(6-7-20)15-24-19(23-2)26-11-9-25(10-12-26)18-14-16(21)4-5-17(18)22;/h4-5,14H,3,6-13,15H2,1-2H3,(H,23,24);1H
InChIKeyNNVHACDBXPYSTP-UHFFFAOYSA-N
MW508.40 g/mol
LogP3.49
Rot. Bonds7

About 4-(2,5-difluorophenyl)-N-[[1-(2-ethoxyethyl)cyclopropyl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide

4-(2,5-difluorophenyl)-N-[[1-(2-ethoxyethyl)cyclopropyl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 109451264) has the molecular formula C20H31F2IN4O and a molecular weight of 508.40 g/mol. Its IUPAC name is 4-(2,5-difluorophenyl)-N-[[1-(2-ethoxyethyl)cyclopropyl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-(2,5-difluorophenyl)-N-[[1-(2-ethoxyethyl)cyclopropyl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
PubChem CID109451264
Molecular FormulaC20H31F2IN4O
Molecular Weight508.40 g/mol
Exact Mass508.15
IUPAC Name4-(2,5-difluorophenyl)-N-[[1-(2-ethoxyethyl)cyclopropyl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
SMILESCCOCCC1(CN/C(=N\C)N2CCN(c3cc(F)ccc3F)CC2)CC1.I
InChIInChI=1S/C20H30F2N4O.HI/c1-3-27-13-8-20(6-7-20)15-24-19(23-2)26-11-9-25(10-12-26)18-14-16(21)4-5-17(18)22;/h4-5,14H,3,6-13,15H2,1-2H3,(H,23,24);1H
InChIKeyNNVHACDBXPYSTP-UHFFFAOYSA-N
XLogP3.49
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.40
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-(2,5-difluorophenyl)-N'-[[1-(2-ethoxyethyl)cyclopropyl]methyl]-N-ethylpiperazine-1-carboximidamide
CID 109451625
1-[[[C-[4-(2,5-difluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
CID 109450599
4-(2,5-difluorophenyl)-N-[3-(2-methoxyethoxy)propyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 109450974
4-(2,5-difluorophenyl)-N-ethyl-N'-[[1-(hydroxymethyl)cyclopropyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 109450696
4-(2,5-difluorophenyl)-N'-methyl-N-prop-2-ynylpiperazine-1-carboximidamide
CID 109450655
4-(2,5-difluorophenyl)-N-[[4-(methoxymethyl)phenyl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 109451022
tert-butyl 2-[[C-[4-(2,5-difluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]acetate
CID 109450581
4-(2,5-difluorophenyl)-N-[(6-methoxy-2-pyridinyl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 109450474
4-(2,5-difluorophenyl)-N'-methyl-N-[(1-propylpiperidin-4-yl)methyl]piperazine-1-carboximidamide
CID 109450801
4-(2,5-difluorophenyl)-N'-methyl-N-[(1-methylpiperidin-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 109451118
4-(2,5-difluorophenyl)-N-[3-[ethyl(methylsulfonyl)amino]propyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 109450610
N-butan-2-yl-3-[[C-[4-(2,5-difluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanamide;hydroiodide
CID 109450410

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-difluorophenyl)-N-[[1-(2-ethoxyethyl)cyclopropyl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-(2,5-difluorophenyl)-N-[[1-(2-ethoxyethyl)cyclopropyl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide (CID 109451264) is 4-(2,5-difluorophenyl)-N-[[1-(2-ethoxyethyl)cyclopropyl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-(2,5-difluorophenyl)-N-[[1-(2-ethoxyethyl)cyclopropyl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-(2,5-difluorophenyl)-N-[[1-(2-ethoxyethyl)cyclopropyl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide is CCOCCC1(CN/C(=N\C)N2CCN(c3cc(F)ccc3F)CC2)CC1.I.
What is the InChIKey of 4-(2,5-difluorophenyl)-N-[[1-(2-ethoxyethyl)cyclopropyl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is NNVHACDBXPYSTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30F2N4O.HI/c1-3-27-13-8-20(6-7-20)15-24-19(23-2)26-11-9-25(10-12-26)18-14-16(21)4-5-17(18)22;/h4-5,14H,3,6-13,15H2,1-2H3,(H,23,24);1H.
What are the key properties of 4-(2,5-difluorophenyl)-N-[[1-(2-ethoxyethyl)cyclopropyl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide?
4-(2,5-difluorophenyl)-N-[[1-(2-ethoxyethyl)cyclopropyl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 508.40 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-difluorophenyl)-N-[[1-(2-ethoxyethyl)cyclopropyl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109451264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).