4-(2,5-difluorophenyl)-N'-methyl-N-[(1-propylpiperidin-4-yl)methyl]piperazine-1-carboximidamide

C21H33F2N5 — CID 109450801

IUPAC4-(2,5-difluorophenyl)-N'-methyl-N-[(1-propylpiperidin-4-yl)methyl]piperazine-1-carboximidamide
SMILESCCCN1CCC(CN/C(=N\C)N2CCN(c3cc(F)ccc3F)CC2)CC1
InChIInChI=1S/C21H33F2N5/c1-3-8-26-9-6-17(7-10-26)16-25-21(24-2)28-13-11-27(12-14-28)20-15-18(22)4-5-19(20)23/h4-5,15,17H,3,6-14,16H2,1-2H3,(H,24,25)
InChIKeyPOWWTADONXEWEC-UHFFFAOYSA-N
MW393.53 g/mol
LogP2.78
Rot. Bonds5

About 4-(2,5-difluorophenyl)-N'-methyl-N-[(1-propylpiperidin-4-yl)methyl]piperazine-1-carboximidamide

4-(2,5-difluorophenyl)-N'-methyl-N-[(1-propylpiperidin-4-yl)methyl]piperazine-1-carboximidamide (PubChem CID 109450801) has the molecular formula C21H33F2N5 and a molecular weight of 393.53 g/mol. Its IUPAC name is 4-(2,5-difluorophenyl)-N'-methyl-N-[(1-propylpiperidin-4-yl)methyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-(2,5-difluorophenyl)-N'-methyl-N-[(1-propylpiperidin-4-yl)methyl]piperazine-1-carboximidamide
PubChem CID109450801
Molecular FormulaC21H33F2N5
Molecular Weight393.53 g/mol
Exact Mass393.27
IUPAC Name4-(2,5-difluorophenyl)-N'-methyl-N-[(1-propylpiperidin-4-yl)methyl]piperazine-1-carboximidamide
SMILESCCCN1CCC(CN/C(=N\C)N2CCN(c3cc(F)ccc3F)CC2)CC1
InChIInChI=1S/C21H33F2N5/c1-3-8-26-9-6-17(7-10-26)16-25-21(24-2)28-13-11-27(12-14-28)20-15-18(22)4-5-19(20)23/h4-5,15,17H,3,6-14,16H2,1-2H3,(H,24,25)
InChIKeyPOWWTADONXEWEC-UHFFFAOYSA-N
XLogP2.78
TPSA34.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 52.78
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'}

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Related Compounds

4-(2,5-difluorophenyl)-N'-methyl-N-[(1-propylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 109451178
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-propylpiperidin-4-yl)methyl]piperazine-1-carboximidamide
CID 111186368
4-(2,5-difluorophenyl)-N-ethyl-N'-[(1-methylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide
CID 109451237
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'-methyl-N-prop-2-ynylpiperazine-1-carboximidamide
CID 109450655
4-benzyl-N'-methyl-N-[(1-propylpiperidin-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 110960598
tert-butyl 2-[[C-[4-(2,5-difluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]acetate
CID 109450581
4-(2,5-difluorophenyl)-N-[3-(2-methoxyethoxy)propyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 109450974
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

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-difluorophenyl)-N'-methyl-N-[(1-propylpiperidin-4-yl)methyl]piperazine-1-carboximidamide?
The IUPAC name of 4-(2,5-difluorophenyl)-N'-methyl-N-[(1-propylpiperidin-4-yl)methyl]piperazine-1-carboximidamide (CID 109450801) is 4-(2,5-difluorophenyl)-N'-methyl-N-[(1-propylpiperidin-4-yl)methyl]piperazine-1-carboximidamide.
What is the SMILES notation for 4-(2,5-difluorophenyl)-N'-methyl-N-[(1-propylpiperidin-4-yl)methyl]piperazine-1-carboximidamide?
The canonical SMILES for 4-(2,5-difluorophenyl)-N'-methyl-N-[(1-propylpiperidin-4-yl)methyl]piperazine-1-carboximidamide is CCCN1CCC(CN/C(=N\C)N2CCN(c3cc(F)ccc3F)CC2)CC1.
What is the InChIKey of 4-(2,5-difluorophenyl)-N'-methyl-N-[(1-propylpiperidin-4-yl)methyl]piperazine-1-carboximidamide?
The InChIKey is POWWTADONXEWEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33F2N5/c1-3-8-26-9-6-17(7-10-26)16-25-21(24-2)28-13-11-27(12-14-28)20-15-18(22)4-5-19(20)23/h4-5,15,17H,3,6-14,16H2,1-2H3,(H,24,25).
What are the key properties of 4-(2,5-difluorophenyl)-N'-methyl-N-[(1-propylpiperidin-4-yl)methyl]piperazine-1-carboximidamide?
4-(2,5-difluorophenyl)-N'-methyl-N-[(1-propylpiperidin-4-yl)methyl]piperazine-1-carboximidamide has a molecular weight of 393.53 g/mol, XLogP of 2.78, 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-propylpiperidin-4-yl)methyl]piperazine-1-carboximidamide is sourced from PubChem (CID 109450801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).