1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide

C18H30IN7O — CID 111653551

IUPAC1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCN(C)CCCOC)NCc1ccnc(-n2cccn2)c1.I
InChIInChI=1S/C18H29N7O.HI/c1-19-18(21-9-12-24(2)10-5-13-26-3)22-15-16-6-8-20-17(14-16)25-11-4-7-23-25;/h4,6-8,11,14H,5,9-10,12-13,15H2,1-3H3,(H2,19,21,22);1H
InChIKeyIZKWHAZKEPNXDE-UHFFFAOYSA-N
MW487.39 g/mol
LogP1.52
Rot. Bonds10

About 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide

1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide (PubChem CID 111653551) has the molecular formula C18H30IN7O and a molecular weight of 487.39 g/mol. Its IUPAC name is 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
PubChem CID111653551
Molecular FormulaC18H30IN7O
Molecular Weight487.39 g/mol
Exact Mass487.16
IUPAC Name1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCN(C)CCCOC)NCc1ccnc(-n2cccn2)c1.I
InChIInChI=1S/C18H29N7O.HI/c1-19-18(21-9-12-24(2)10-5-13-26-3)22-15-16-6-8-20-17(14-16)25-11-4-7-23-25;/h4,6-8,11,14H,5,9-10,12-13,15H2,1-3H3,(H2,19,21,22);1H
InChIKeyIZKWHAZKEPNXDE-UHFFFAOYSA-N
XLogP1.52
TPSA79.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.39
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide
CID 111651453
1-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine
CID 111653516
2-methyl-1-(3-phenoxypropyl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine
CID 111418789
1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
CID 111651268
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111393140
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine
CID 111182113
1-[[3-(methoxymethyl)phenyl]methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine
CID 111650966
1-[(4-fluorophenyl)methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111650895
1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111651435
2-methyl-1-(3-methylbutan-2-yl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine
CID 111000331
1-(3-cyclohexylpropyl)-2-methyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111947398
1-[[4-(methoxymethyl)phenyl]methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111652377

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide (CID 111653551) is 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide is C/N=C(\NCCN(C)CCCOC)NCc1ccnc(-n2cccn2)c1.I.
What is the InChIKey of 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide?
The InChIKey is IZKWHAZKEPNXDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N7O.HI/c1-19-18(21-9-12-24(2)10-5-13-26-3)22-15-16-6-8-20-17(14-16)25-11-4-7-23-25;/h4,6-8,11,14H,5,9-10,12-13,15H2,1-3H3,(H2,19,21,22);1H.
What are the key properties of 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide?
1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide has a molecular weight of 487.39 g/mol, XLogP of 1.52, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111653551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).