2-methyl-1-[(2-methylphenyl)methyl]-3-[(3-propan-2-yloxyphenyl)methyl]guanidine

C20H27N3O — CID 111360583

IUPAC2-methyl-1-[(2-methylphenyl)methyl]-3-[(3-propan-2-yloxyphenyl)methyl]guanidine
SMILESC/N=C(/NCc1cccc(OC(C)C)c1)NCc1ccccc1C
InChIInChI=1S/C20H27N3O/c1-15(2)24-19-11-7-9-17(12-19)13-22-20(21-4)23-14-18-10-6-5-8-16(18)3/h5-12,15H,13-14H2,1-4H3,(H2,21,22,23)
InChIKeyGQNUJONAAOIPCU-UHFFFAOYSA-N
MW325.46 g/mol
LogP3.65
Rot. Bonds6

About 2-methyl-1-[(2-methylphenyl)methyl]-3-[(3-propan-2-yloxyphenyl)methyl]guanidine

2-methyl-1-[(2-methylphenyl)methyl]-3-[(3-propan-2-yloxyphenyl)methyl]guanidine (PubChem CID 111360583) has the molecular formula C20H27N3O and a molecular weight of 325.46 g/mol. Its IUPAC name is 2-methyl-1-[(2-methylphenyl)methyl]-3-[(3-propan-2-yloxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[(2-methylphenyl)methyl]-3-[(3-propan-2-yloxyphenyl)methyl]guanidine
PubChem CID111360583
Molecular FormulaC20H27N3O
Molecular Weight325.46 g/mol
Exact Mass325.22
IUPAC Name2-methyl-1-[(2-methylphenyl)methyl]-3-[(3-propan-2-yloxyphenyl)methyl]guanidine
SMILESC/N=C(/NCc1cccc(OC(C)C)c1)NCc1ccccc1C
InChIInChI=1S/C20H27N3O/c1-15(2)24-19-11-7-9-17(12-19)13-22-20(21-4)23-14-18-10-6-5-8-16(18)3/h5-12,15H,13-14H2,1-4H3,(H2,21,22,23)
InChIKeyGQNUJONAAOIPCU-UHFFFAOYSA-N
XLogP3.65
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.46
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

N,N-dimethyl-2-[3-[[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111359800
3-(2-methylphenyl)-N-[(3-propan-2-yloxyphenyl)methyl]propanamide
CID 86888872
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(4-propan-2-yloxyphenyl)methyl]guanidine
CID 111249337
2-methyl-1-pentyl-3-[(3-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 111128890
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(3-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 111202755
1-[2-(3-methoxyphenyl)ethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111360331
2-methyl-1-[(2-methylphenyl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111862660
1-[2-(2-methoxyphenoxy)propyl]-2-methyl-3-[(3-propan-2-yloxyphenyl)methyl]guanidine
CID 111683400
N-ethyl-3-[[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 111359969
1-benzyl-2-methyl-3-[(4-propan-2-yloxyphenyl)methyl]guanidine
CID 110954948
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[(3-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 111396322
N-[2-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111250057

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(2-methylphenyl)methyl]-3-[(3-propan-2-yloxyphenyl)methyl]guanidine?
The IUPAC name of 2-methyl-1-[(2-methylphenyl)methyl]-3-[(3-propan-2-yloxyphenyl)methyl]guanidine (CID 111360583) is 2-methyl-1-[(2-methylphenyl)methyl]-3-[(3-propan-2-yloxyphenyl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[(2-methylphenyl)methyl]-3-[(3-propan-2-yloxyphenyl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-[(2-methylphenyl)methyl]-3-[(3-propan-2-yloxyphenyl)methyl]guanidine is C/N=C(/NCc1cccc(OC(C)C)c1)NCc1ccccc1C.
What is the InChIKey of 2-methyl-1-[(2-methylphenyl)methyl]-3-[(3-propan-2-yloxyphenyl)methyl]guanidine?
The InChIKey is GQNUJONAAOIPCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O/c1-15(2)24-19-11-7-9-17(12-19)13-22-20(21-4)23-14-18-10-6-5-8-16(18)3/h5-12,15H,13-14H2,1-4H3,(H2,21,22,23).
What are the key properties of 2-methyl-1-[(2-methylphenyl)methyl]-3-[(3-propan-2-yloxyphenyl)methyl]guanidine?
2-methyl-1-[(2-methylphenyl)methyl]-3-[(3-propan-2-yloxyphenyl)methyl]guanidine has a molecular weight of 325.46 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(2-methylphenyl)methyl]-3-[(3-propan-2-yloxyphenyl)methyl]guanidine is sourced from PubChem (CID 111360583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).