2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-(2-pyrazol-1-ylethyl)guanidine

C20H29N5O — CID 111620404

IUPAC2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-(2-pyrazol-1-ylethyl)guanidine
SMILESC/N=C(\NCCn1cccn1)NCC1CCCOC1c1ccc(C)cc1
InChIInChI=1S/C20H29N5O/c1-16-6-8-17(9-7-16)19-18(5-3-14-26-19)15-23-20(21-2)22-11-13-25-12-4-10-24-25/h4,6-10,12,18-19H,3,5,11,13-15H2,1-2H3,(H2,21,22,23)
InChIKeyPAXVDRSDHMVNDV-UHFFFAOYSA-N
MW355.49 g/mol
LogP2.52
Rot. Bonds6

About 2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-(2-pyrazol-1-ylethyl)guanidine

2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-(2-pyrazol-1-ylethyl)guanidine (PubChem CID 111620404) has the molecular formula C20H29N5O and a molecular weight of 355.49 g/mol. Its IUPAC name is 2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-(2-pyrazol-1-ylethyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-(2-pyrazol-1-ylethyl)guanidine
PubChem CID111620404
Molecular FormulaC20H29N5O
Molecular Weight355.49 g/mol
Exact Mass355.24
IUPAC Name2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-(2-pyrazol-1-ylethyl)guanidine
SMILESC/N=C(\NCCn1cccn1)NCC1CCCOC1c1ccc(C)cc1
InChIInChI=1S/C20H29N5O/c1-16-6-8-17(9-7-16)19-18(5-3-14-26-19)15-23-20(21-2)22-11-13-25-12-4-10-24-25/h4,6-10,12,18-19H,3,5,11,13-15H2,1-2H3,(H2,21,22,23)
InChIKeyPAXVDRSDHMVNDV-UHFFFAOYSA-N
XLogP2.52
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.49
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111619688
1-[2-(azepan-1-yl)ethyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
CID 111620436
2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
CID 111620744
2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-[2-(2-methylpiperidin-1-yl)ethyl]guanidine
CID 111620080
1,2-dimethyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
CID 111478585
2,2-dimethyl-N-[2-[[N'-methyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]ethyl]propanamide
CID 111619624
2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111987232
2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111620183
2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111620049
2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111620257
1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
CID 111619900
1-(3-anilinopropyl)-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
CID 111620306

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-(2-pyrazol-1-ylethyl)guanidine?
The IUPAC name of 2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-(2-pyrazol-1-ylethyl)guanidine (CID 111620404) is 2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-(2-pyrazol-1-ylethyl)guanidine.
What is the SMILES notation for 2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-(2-pyrazol-1-ylethyl)guanidine?
The canonical SMILES for 2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-(2-pyrazol-1-ylethyl)guanidine is C/N=C(\NCCn1cccn1)NCC1CCCOC1c1ccc(C)cc1.
What is the InChIKey of 2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-(2-pyrazol-1-ylethyl)guanidine?
The InChIKey is PAXVDRSDHMVNDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O/c1-16-6-8-17(9-7-16)19-18(5-3-14-26-19)15-23-20(21-2)22-11-13-25-12-4-10-24-25/h4,6-10,12,18-19H,3,5,11,13-15H2,1-2H3,(H2,21,22,23).
What are the key properties of 2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-(2-pyrazol-1-ylethyl)guanidine?
2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-(2-pyrazol-1-ylethyl)guanidine has a molecular weight of 355.49 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-(2-pyrazol-1-ylethyl)guanidine is sourced from PubChem (CID 111620404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).