2-methyl-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine

C26H28N6O — CID 111851616

IUPAC2-methyl-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
SMILESC/N=C(\NCc1ccc(Cn2ccccc2=O)cc1)NCc1ccccc1Cn1cccn1
InChIInChI=1S/C26H28N6O/c1-27-26(29-18-23-7-2-3-8-24(23)20-32-16-6-14-30-32)28-17-21-10-12-22(13-11-21)19-31-15-5-4-9-25(31)33/h2-16H,17-20H2,1H3,(H2,27,28,29)
InChIKeyUJLPINIEYSGPDO-UHFFFAOYSA-N
MW440.55 g/mol
LogP3.01
Rot. Bonds8

About 2-methyl-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine

2-methyl-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine (PubChem CID 111851616) has the molecular formula C26H28N6O and a molecular weight of 440.55 g/mol. Its IUPAC name is 2-methyl-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
PubChem CID111851616
Molecular FormulaC26H28N6O
Molecular Weight440.55 g/mol
Exact Mass440.23
IUPAC Name2-methyl-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
SMILESC/N=C(\NCc1ccc(Cn2ccccc2=O)cc1)NCc1ccccc1Cn1cccn1
InChIInChI=1S/C26H28N6O/c1-27-26(29-18-23-7-2-3-8-24(23)20-32-16-6-14-30-32)28-17-21-10-12-22(13-11-21)19-31-15-5-4-9-25(31)33/h2-16H,17-20H2,1H3,(H2,27,28,29)
InChIKeyUJLPINIEYSGPDO-UHFFFAOYSA-N
XLogP3.01
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 53.01
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-[(4-methoxyphenyl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111183196
1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111938024
1-[(4-cyanophenyl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111851424
2-methyl-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
CID 111863406
1-ethyl-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111851027
1-ethyl-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111851028
1-[(2-chlorophenyl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111175141
2-methyl-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111191607
2-methyl-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111413113
N-butyl-4-[[[N'-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide
CID 111850816
2-methyl-1-propan-2-yl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111126243
2-methyl-1-[(3-methylphenyl)methyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111850782

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 2-methyl-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine (CID 111851616) is 2-methyl-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 2-methyl-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine is C/N=C(\NCc1ccc(Cn2ccccc2=O)cc1)NCc1ccccc1Cn1cccn1.
What is the InChIKey of 2-methyl-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
The InChIKey is UJLPINIEYSGPDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O/c1-27-26(29-18-23-7-2-3-8-24(23)20-32-16-6-14-30-32)28-17-21-10-12-22(13-11-21)19-31-15-5-4-9-25(31)33/h2-16H,17-20H2,1H3,(H2,27,28,29).
What are the key properties of 2-methyl-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
2-methyl-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine has a molecular weight of 440.55 g/mol, XLogP of 3.01, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111851616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).