3-[[[N'-methyl-N-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide

C15H21IN6O — CID 111954466

IUPAC3-[[[N'-methyl-N-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
SMILESC/N=C(/NCc1cccc(C(N)=O)c1)NCc1ccnn1C.I
InChIInChI=1S/C15H20N6O.HI/c1-17-15(19-10-13-6-7-20-21(13)2)18-9-11-4-3-5-12(8-11)14(16)22;/h3-8H,9-10H2,1-2H3,(H2,16,22)(H2,17,18,19);1H
InChIKeyRJKVQZHHYFEVKH-UHFFFAOYSA-N
MW428.28 g/mol
LogP1.00
Rot. Bonds5

About 3-[[[N'-methyl-N-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide

3-[[[N'-methyl-N-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide (PubChem CID 111954466) has the molecular formula C15H21IN6O and a molecular weight of 428.28 g/mol. Its IUPAC name is 3-[[[N'-methyl-N-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide.

Molecular Properties

Compound Name3-[[[N'-methyl-N-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
PubChem CID111954466
Molecular FormulaC15H21IN6O
Molecular Weight428.28 g/mol
Exact Mass428.08
IUPAC Name3-[[[N'-methyl-N-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
SMILESC/N=C(/NCc1cccc(C(N)=O)c1)NCc1ccnn1C.I
InChIInChI=1S/C15H20N6O.HI/c1-17-15(19-10-13-6-7-20-21(13)2)18-9-11-4-3-5-12(8-11)14(16)22;/h3-8H,9-10H2,1-2H3,(H2,16,22)(H2,17,18,19);1H
InChIKeyRJKVQZHHYFEVKH-UHFFFAOYSA-N
XLogP1.00
TPSA97.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.28
LogP ≤ 51.00
H-Bond Donors ≤ 53
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-[[[N'-methyl-N-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 111956227
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111249985
N-(3-ethylphenyl)-2-[[N'-methyl-N-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111956198
1-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111954631
2-methyl-1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111955654
3-[[[N'-methyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111863945
N-[3-[[N'-methyl-N-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 111953806
1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111954403
3-[[(N-hexyl-N'-methylcarbamimidoyl)amino]methyl]benzamide;hydroiodide
CID 111162130
1-[(4-chlorophenyl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111131653
3-[[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111874013
3-[[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111325211

Frequently Asked Questions

What is the IUPAC name of 3-[[[N'-methyl-N-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide?
The IUPAC name of 3-[[[N'-methyl-N-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide (CID 111954466) is 3-[[[N'-methyl-N-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide.
What is the SMILES notation for 3-[[[N'-methyl-N-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide?
The canonical SMILES for 3-[[[N'-methyl-N-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide is C/N=C(/NCc1cccc(C(N)=O)c1)NCc1ccnn1C.I.
What is the InChIKey of 3-[[[N'-methyl-N-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide?
The InChIKey is RJKVQZHHYFEVKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N6O.HI/c1-17-15(19-10-13-6-7-20-21(13)2)18-9-11-4-3-5-12(8-11)14(16)22;/h3-8H,9-10H2,1-2H3,(H2,16,22)(H2,17,18,19);1H.
What are the key properties of 3-[[[N'-methyl-N-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide?
3-[[[N'-methyl-N-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide has a molecular weight of 428.28 g/mol, XLogP of 1.00, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[N'-methyl-N-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 111954466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).