2-methyl-1-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine

C26H34N6O — CID 111852148

IUPAC2-methyl-1-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
SMILESC/N=C(\NCc1cccc(CN2CCOC(C)C2)c1)NCc1ccccc1Cn1cccn1
InChIInChI=1S/C26H34N6O/c1-21-18-31(13-14-33-21)19-23-8-5-7-22(15-23)16-28-26(27-2)29-17-24-9-3-4-10-25(24)20-32-12-6-11-30-32/h3-12,15,21H,13-14,16-20H2,1-2H3,(H2,27,28,29)
InChIKeyNFMOAJXWFUXCFK-UHFFFAOYSA-N
MW446.60 g/mol
LogP3.02
Rot. Bonds8

About 2-methyl-1-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine

2-methyl-1-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine (PubChem CID 111852148) has the molecular formula C26H34N6O and a molecular weight of 446.60 g/mol. Its IUPAC name is 2-methyl-1-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
PubChem CID111852148
Molecular FormulaC26H34N6O
Molecular Weight446.60 g/mol
Exact Mass446.28
IUPAC Name2-methyl-1-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
SMILESC/N=C(\NCc1cccc(CN2CCOC(C)C2)c1)NCc1ccccc1Cn1cccn1
InChIInChI=1S/C26H34N6O/c1-21-18-31(13-14-33-21)19-23-8-5-7-22(15-23)16-28-26(27-2)29-17-24-9-3-4-10-25(24)20-32-12-6-11-30-32/h3-12,15,21H,13-14,16-20H2,1-2H3,(H2,27,28,29)
InChIKeyNFMOAJXWFUXCFK-UHFFFAOYSA-N
XLogP3.02
TPSA66.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.60
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111881580
2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111375235
2-methyl-1-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-3-[(3-methylphenyl)methyl]guanidine
CID 111900889
2-methyl-1-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-3-pentylguanidine
CID 111129365
1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine
CID 111957681
1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111879608
2-methyl-1-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-3-(2-morpholin-4-ylethyl)guanidine
CID 111082865
1-(3-methoxypropyl)-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 110973660
1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine
CID 111854550
2-methyl-1-[(3-methylphenyl)methyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111850782
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111230642
1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 110995538

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 2-methyl-1-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine (CID 111852148) is 2-methyl-1-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 2-methyl-1-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine is C/N=C(\NCc1cccc(CN2CCOC(C)C2)c1)NCc1ccccc1Cn1cccn1.
What is the InChIKey of 2-methyl-1-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
The InChIKey is NFMOAJXWFUXCFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6O/c1-21-18-31(13-14-33-21)19-23-8-5-7-22(15-23)16-28-26(27-2)29-17-24-9-3-4-10-25(24)20-32-12-6-11-30-32/h3-12,15,21H,13-14,16-20H2,1-2H3,(H2,27,28,29).
What are the key properties of 2-methyl-1-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
2-methyl-1-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine has a molecular weight of 446.60 g/mol, XLogP of 3.02, 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-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111852148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).