4-[[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]methyl]benzamide;hydroiodide

C19H25IN6O — CID 111219588

IUPAC4-[[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]methyl]benzamide;hydroiodide
SMILESC/N=C(\NCc1ccc(C(N)=O)cc1)N1CCN(c2ccccn2)CC1.I
InChIInChI=1S/C19H24N6O.HI/c1-21-19(23-14-15-5-7-16(8-6-15)18(20)26)25-12-10-24(11-13-25)17-4-2-3-9-22-17;/h2-9H,10-14H2,1H3,(H2,20,26)(H,21,23);1H
InChIKeyDWAHZCDVHSYPHF-UHFFFAOYSA-N
MW480.35 g/mol
LogP1.70
Rot. Bonds4

About 4-[[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]methyl]benzamide;hydroiodide

4-[[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]methyl]benzamide;hydroiodide (PubChem CID 111219588) has the molecular formula C19H25IN6O and a molecular weight of 480.35 g/mol. Its IUPAC name is 4-[[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]methyl]benzamide;hydroiodide.

Molecular Properties

Compound Name4-[[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]methyl]benzamide;hydroiodide
PubChem CID111219588
Molecular FormulaC19H25IN6O
Molecular Weight480.35 g/mol
Exact Mass480.11
IUPAC Name4-[[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]methyl]benzamide;hydroiodide
SMILESC/N=C(\NCc1ccc(C(N)=O)cc1)N1CCN(c2ccccn2)CC1.I
InChIInChI=1S/C19H24N6O.HI/c1-21-19(23-14-15-5-7-16(8-6-15)18(20)26)25-12-10-24(11-13-25)17-4-2-3-9-22-17;/h2-9H,10-14H2,1H3,(H2,20,26)(H,21,23);1H
InChIKeyDWAHZCDVHSYPHF-UHFFFAOYSA-N
XLogP1.70
TPSA86.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.35
LogP ≤ 51.70
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'}

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Related Compounds

4-[[[C-[4-(2-hydroxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide
CID 111185383
N-[[4-(2-methoxyethoxy)phenyl]methyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111219894
N'-methyl-4-pyridin-2-yl-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111219776
N-[3-[[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]methyl]phenyl]acetamide
CID 111221389
N'-methyl-N-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111219364
4-[[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide
CID 111148783
N'-methyl-4-pyridin-2-yl-N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111221130
N-methyl-2-[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]acetamide;hydroiodide
CID 119130899
N-methyl-3-[[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]methyl]benzamide
CID 111220897
4-[[(N-methyl-C-pyrrolidin-1-ylcarbonimidoyl)amino]methyl]benzamide
CID 110934645
methyl 4-[2-[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]benzoate
CID 111220439
N'-methyl-4-pyridin-2-yl-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide
CID 111221689

Frequently Asked Questions

What is the IUPAC name of 4-[[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]methyl]benzamide;hydroiodide?
The IUPAC name of 4-[[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]methyl]benzamide;hydroiodide (CID 111219588) is 4-[[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]methyl]benzamide;hydroiodide.
What is the SMILES notation for 4-[[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]methyl]benzamide;hydroiodide?
The canonical SMILES for 4-[[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]methyl]benzamide;hydroiodide is C/N=C(\NCc1ccc(C(N)=O)cc1)N1CCN(c2ccccn2)CC1.I.
What is the InChIKey of 4-[[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]methyl]benzamide;hydroiodide?
The InChIKey is DWAHZCDVHSYPHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O.HI/c1-21-19(23-14-15-5-7-16(8-6-15)18(20)26)25-12-10-24(11-13-25)17-4-2-3-9-22-17;/h2-9H,10-14H2,1H3,(H2,20,26)(H,21,23);1H.
What are the key properties of 4-[[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]methyl]benzamide;hydroiodide?
4-[[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]methyl]benzamide;hydroiodide has a molecular weight of 480.35 g/mol, XLogP of 1.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 111219588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).