4-(2,5-difluorophenyl)-N'-methyl-N-[(1-propylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide

C20H32F2IN5 — CID 109451178

IUPAC4-(2,5-difluorophenyl)-N'-methyl-N-[(1-propylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
SMILESCCCN1CCC(CN/C(=N\C)N2CCN(c3cc(F)ccc3F)CC2)C1.I
InChIInChI=1S/C20H31F2N5.HI/c1-3-7-25-8-6-16(15-25)14-24-20(23-2)27-11-9-26(10-12-27)19-13-17(21)4-5-18(19)22;/h4-5,13,16H,3,6-12,14-15H2,1-2H3,(H,23,24);1H
InChIKeyHOVQIYXSQKFFCU-UHFFFAOYSA-N
MW507.41 g/mol
LogP3.01
Rot. Bonds5

About 4-(2,5-difluorophenyl)-N'-methyl-N-[(1-propylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide

4-(2,5-difluorophenyl)-N'-methyl-N-[(1-propylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 109451178) has the molecular formula C20H32F2IN5 and a molecular weight of 507.41 g/mol. Its IUPAC name is 4-(2,5-difluorophenyl)-N'-methyl-N-[(1-propylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-(2,5-difluorophenyl)-N'-methyl-N-[(1-propylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
PubChem CID109451178
Molecular FormulaC20H32F2IN5
Molecular Weight507.41 g/mol
Exact Mass507.17
IUPAC Name4-(2,5-difluorophenyl)-N'-methyl-N-[(1-propylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
SMILESCCCN1CCC(CN/C(=N\C)N2CCN(c3cc(F)ccc3F)CC2)C1.I
InChIInChI=1S/C20H31F2N5.HI/c1-3-7-25-8-6-16(15-25)14-24-20(23-2)27-11-9-26(10-12-27)19-13-17(21)4-5-18(19)22;/h4-5,13,16H,3,6-12,14-15H2,1-2H3,(H,23,24);1H
InChIKeyHOVQIYXSQKFFCU-UHFFFAOYSA-N
XLogP3.01
TPSA34.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.41
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

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-hydroxyphenyl)-N'-methyl-N-[(1-propylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide
CID 111185858
N-[(1-ethylpyrrolidin-3-yl)methyl]-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide
CID 111148855
4-(2,5-difluorophenyl)-N-ethyl-N'-[(1-methylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide
CID 109451237
4-(2-hydroxyphenyl)-N'-methyl-N-[(1-propylpiperidin-4-yl)methyl]piperazine-1-carboximidamide
CID 111186368
N'-methyl-N-[(1-propylpyrrolidin-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109443322
4-(2,5-difluorophenyl)-N'-methyl-N-prop-2-ynylpiperazine-1-carboximidamide
CID 109450655
4-(2,5-difluorophenyl)-N'-[(1,4-dimethylpiperazin-2-yl)methyl]-N-ethylpiperazine-1-carboximidamide
CID 109450715
4-(2,5-difluorophenyl)-N-[[4-(methoxymethyl)phenyl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 109451022
1-(2,4-difluorophenyl)-3-[[(3S)-1-propylpyrrolidin-3-yl]methyl]urea
CID 94503931
4-benzyl-N'-methyl-N-[(1-propylpiperidin-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 110960598

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-difluorophenyl)-N'-methyl-N-[(1-propylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-(2,5-difluorophenyl)-N'-methyl-N-[(1-propylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide (CID 109451178) is 4-(2,5-difluorophenyl)-N'-methyl-N-[(1-propylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-(2,5-difluorophenyl)-N'-methyl-N-[(1-propylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-(2,5-difluorophenyl)-N'-methyl-N-[(1-propylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide is CCCN1CCC(CN/C(=N\C)N2CCN(c3cc(F)ccc3F)CC2)C1.I.
What is the InChIKey of 4-(2,5-difluorophenyl)-N'-methyl-N-[(1-propylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide?
The InChIKey is HOVQIYXSQKFFCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31F2N5.HI/c1-3-7-25-8-6-16(15-25)14-24-20(23-2)27-11-9-26(10-12-27)19-13-17(21)4-5-18(19)22;/h4-5,13,16H,3,6-12,14-15H2,1-2H3,(H,23,24);1H.
What are the key properties of 4-(2,5-difluorophenyl)-N'-methyl-N-[(1-propylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide?
4-(2,5-difluorophenyl)-N'-methyl-N-[(1-propylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 507.41 g/mol, XLogP of 3.01, 5 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'-methyl-N-[(1-propylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109451178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).