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

C17H25IN6O — CID 111953806

IUPACN-[3-[[N'-methyl-N-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]propyl]benzamide;hydroiodide
SMILESC/N=C(/NCCCNC(=O)c1ccccc1)NCc1ccnn1C.I
InChIInChI=1S/C17H24N6O.HI/c1-18-17(21-13-15-9-12-22-23(15)2)20-11-6-10-19-16(24)14-7-4-3-5-8-14;/h3-5,7-9,12H,6,10-11,13H2,1-2H3,(H,19,24)(H2,18,20,21);1H
InChIKeyAKCZLGSRVIIUIN-UHFFFAOYSA-N
MW456.33 g/mol
LogP1.52
Rot. Bonds7

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

N-[3-[[N'-methyl-N-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]propyl]benzamide;hydroiodide (PubChem CID 111953806) has the molecular formula C17H25IN6O and a molecular weight of 456.33 g/mol. Its IUPAC name is N-[3-[[N'-methyl-N-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]propyl]benzamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[[N'-methyl-N-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]propyl]benzamide;hydroiodide
PubChem CID111953806
Molecular FormulaC17H25IN6O
Molecular Weight456.33 g/mol
Exact Mass456.11
IUPAC NameN-[3-[[N'-methyl-N-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]propyl]benzamide;hydroiodide
SMILESC/N=C(/NCCCNC(=O)c1ccccc1)NCc1ccnn1C.I
InChIInChI=1S/C17H24N6O.HI/c1-18-17(21-13-15-9-12-22-23(15)2)20-11-6-10-19-16(24)14-7-4-3-5-8-14;/h3-5,7-9,12H,6,10-11,13H2,1-2H3,(H,19,24)(H2,18,20,21);1H
InChIKeyAKCZLGSRVIIUIN-UHFFFAOYSA-N
XLogP1.52
TPSA83.34 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.33
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

N-[2-[[N'-methyl-N-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111904534
3,4-dichloro-N-[2-[[N'-methyl-N-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111956033
1-[3-(benzenesulfonyl)propyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111954175
N-[2-[[N'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111706962
2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-(4-phenoxybutyl)guanidine
CID 111419587
2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-pentylguanidine
CID 111129525
2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide
CID 111956222
1-[3-(ethylsulfonylamino)propyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111954261
1-[2-(benzenesulfonamido)ethyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111955706
2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-propylguanidine
CID 111226466
N-[3-[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 111258358
3-[[N'-methyl-N-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111956118

Frequently Asked Questions

What is the IUPAC name of N-[3-[[N'-methyl-N-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]propyl]benzamide;hydroiodide?
The IUPAC name of N-[3-[[N'-methyl-N-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]propyl]benzamide;hydroiodide (CID 111953806) is N-[3-[[N'-methyl-N-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]propyl]benzamide;hydroiodide.
What is the SMILES notation for N-[3-[[N'-methyl-N-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]propyl]benzamide;hydroiodide?
The canonical SMILES for N-[3-[[N'-methyl-N-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]propyl]benzamide;hydroiodide is C/N=C(/NCCCNC(=O)c1ccccc1)NCc1ccnn1C.I.
What is the InChIKey of N-[3-[[N'-methyl-N-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]propyl]benzamide;hydroiodide?
The InChIKey is AKCZLGSRVIIUIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6O.HI/c1-18-17(21-13-15-9-12-22-23(15)2)20-11-6-10-19-16(24)14-7-4-3-5-8-14;/h3-5,7-9,12H,6,10-11,13H2,1-2H3,(H,19,24)(H2,18,20,21);1H.
What are the key properties of N-[3-[[N'-methyl-N-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]propyl]benzamide;hydroiodide?
N-[3-[[N'-methyl-N-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]propyl]benzamide;hydroiodide has a molecular weight of 456.33 g/mol, XLogP of 1.52, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[N'-methyl-N-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]propyl]benzamide;hydroiodide is sourced from PubChem (CID 111953806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).