2-methyl-1-(3-phenoxypropyl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine

C20H24N6O — CID 111418789

IUPAC2-methyl-1-(3-phenoxypropyl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine
SMILESC/N=C(\NCCCOc1ccccc1)NCc1ccnc(-n2cccn2)c1
InChIInChI=1S/C20H24N6O/c1-21-20(23-10-6-14-27-18-7-3-2-4-8-18)24-16-17-9-12-22-19(15-17)26-13-5-11-25-26/h2-5,7-9,11-13,15H,6,10,14,16H2,1H3,(H2,21,23,24)
InChIKeyIHDPEOMZDHBRFI-UHFFFAOYSA-N
MW364.45 g/mol
LogP2.40
Rot. Bonds8

About 2-methyl-1-(3-phenoxypropyl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine

2-methyl-1-(3-phenoxypropyl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine (PubChem CID 111418789) has the molecular formula C20H24N6O and a molecular weight of 364.45 g/mol. Its IUPAC name is 2-methyl-1-(3-phenoxypropyl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(3-phenoxypropyl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine
PubChem CID111418789
Molecular FormulaC20H24N6O
Molecular Weight364.45 g/mol
Exact Mass364.20
IUPAC Name2-methyl-1-(3-phenoxypropyl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine
SMILESC/N=C(\NCCCOc1ccccc1)NCc1ccnc(-n2cccn2)c1
InChIInChI=1S/C20H24N6O/c1-21-20(23-10-6-14-27-18-7-3-2-4-8-18)24-16-17-9-12-22-19(15-17)26-13-5-11-25-26/h2-5,7-9,11-13,15H,6,10,14,16H2,1H3,(H2,21,23,24)
InChIKeyIHDPEOMZDHBRFI-UHFFFAOYSA-N
XLogP2.40
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111393140
2-methyl-1-(2-phenoxyethyl)-3-[(3-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111791291
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine
CID 111182113
1-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methyl-3-(2-phenoxyethyl)guanidine
CID 111005179
1-(3-cyclohexylpropyl)-2-methyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine
CID 111947399
1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111653551
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
2-methyl-1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-(3-phenoxypropyl)guanidine
CID 111418635
1-(furan-2-ylmethyl)-2-methyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 56801268
2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine
CID 111371511
2-methyl-1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111418634

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(3-phenoxypropyl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine?
The IUPAC name of 2-methyl-1-(3-phenoxypropyl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine (CID 111418789) is 2-methyl-1-(3-phenoxypropyl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-(3-phenoxypropyl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-(3-phenoxypropyl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine is C/N=C(\NCCCOc1ccccc1)NCc1ccnc(-n2cccn2)c1.
What is the InChIKey of 2-methyl-1-(3-phenoxypropyl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine?
The InChIKey is IHDPEOMZDHBRFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O/c1-21-20(23-10-6-14-27-18-7-3-2-4-8-18)24-16-17-9-12-22-19(15-17)26-13-5-11-25-26/h2-5,7-9,11-13,15H,6,10,14,16H2,1H3,(H2,21,23,24).
What are the key properties of 2-methyl-1-(3-phenoxypropyl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine?
2-methyl-1-(3-phenoxypropyl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine has a molecular weight of 364.45 g/mol, XLogP of 2.40, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(3-phenoxypropyl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine is sourced from PubChem (CID 111418789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).