2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine

C21H31N5O — CID 111620744

IUPAC2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
SMILESC/N=C(\NCCc1cnn(C)c1)NCC1CCCOC1c1ccc(C)cc1
InChIInChI=1S/C21H31N5O/c1-16-6-8-18(9-7-16)20-19(5-4-12-27-20)14-24-21(22-2)23-11-10-17-13-25-26(3)15-17/h6-9,13,15,19-20H,4-5,10-12,14H2,1-3H3,(H2,22,23,24)
InChIKeySBRZISMLJPVXPK-UHFFFAOYSA-N
MW369.51 g/mol
LogP2.60
Rot. Bonds6

About 2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine

2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine (PubChem CID 111620744) has the molecular formula C21H31N5O and a molecular weight of 369.51 g/mol. Its IUPAC name is 2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
PubChem CID111620744
Molecular FormulaC21H31N5O
Molecular Weight369.51 g/mol
Exact Mass369.25
IUPAC Name2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
SMILESC/N=C(\NCCc1cnn(C)c1)NCC1CCCOC1c1ccc(C)cc1
InChIInChI=1S/C21H31N5O/c1-16-6-8-18(9-7-16)20-19(5-4-12-27-20)14-24-21(22-2)23-11-10-17-13-25-26(3)15-17/h6-9,13,15,19-20H,4-5,10-12,14H2,1-3H3,(H2,22,23,24)
InChIKeySBRZISMLJPVXPK-UHFFFAOYSA-N
XLogP2.60
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 52.60
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-ylethyl)guanidine
CID 111620404
1-[2-(azepan-1-yl)ethyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
CID 111620436
N-[4-[2-[[N'-methyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]ethyl]phenyl]acetamide
CID 111620772
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-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111620525
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
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
CID 111620386
2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111987232
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide
CID 111620385
2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-[2-(2-methylpiperidin-1-yl)ethyl]guanidine
CID 111620080
2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111620049

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine?
The IUPAC name of 2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine (CID 111620744) is 2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine.
What is the SMILES notation for 2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine?
The canonical SMILES for 2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine is C/N=C(\NCCc1cnn(C)c1)NCC1CCCOC1c1ccc(C)cc1.
What is the InChIKey of 2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine?
The InChIKey is SBRZISMLJPVXPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O/c1-16-6-8-18(9-7-16)20-19(5-4-12-27-20)14-24-21(22-2)23-11-10-17-13-25-26(3)15-17/h6-9,13,15,19-20H,4-5,10-12,14H2,1-3H3,(H2,22,23,24).
What are the key properties of 2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine?
2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine has a molecular weight of 369.51 g/mol, XLogP of 2.60, 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-(1-methylpyrazol-4-yl)ethyl]guanidine is sourced from PubChem (CID 111620744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).