2-[(3,4-dimethoxyphenyl)methyl]-1-[(2-phenyloxan-3-yl)methyl]guanidine

C22H29N3O3 — CID 111075109

IUPAC2-[(3,4-dimethoxyphenyl)methyl]-1-[(2-phenyloxan-3-yl)methyl]guanidine
SMILESCOc1ccc(C/N=C(\N)NCC2CCCOC2c2ccccc2)cc1OC
InChIInChI=1S/C22H29N3O3/c1-26-19-11-10-16(13-20(19)27-2)14-24-22(23)25-15-18-9-6-12-28-21(18)17-7-4-3-5-8-17/h3-5,7-8,10-11,13,18,21H,6,9,12,14-15H2,1-2H3,(H3,23,24,25)
InChIKeyFOPHSUBJTCLIFT-UHFFFAOYSA-N
MW383.49 g/mol
LogP3.28
Rot. Bonds7

About 2-[(3,4-dimethoxyphenyl)methyl]-1-[(2-phenyloxan-3-yl)methyl]guanidine

2-[(3,4-dimethoxyphenyl)methyl]-1-[(2-phenyloxan-3-yl)methyl]guanidine (PubChem CID 111075109) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methyl]-1-[(2-phenyloxan-3-yl)methyl]guanidine.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)methyl]-1-[(2-phenyloxan-3-yl)methyl]guanidine
PubChem CID111075109
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC Name2-[(3,4-dimethoxyphenyl)methyl]-1-[(2-phenyloxan-3-yl)methyl]guanidine
SMILESCOc1ccc(C/N=C(\N)NCC2CCCOC2c2ccccc2)cc1OC
InChIInChI=1S/C22H29N3O3/c1-26-19-11-10-16(13-20(19)27-2)14-24-22(23)25-15-18-9-6-12-28-21(18)17-7-4-3-5-8-17/h3-5,7-8,10-11,13,18,21H,6,9,12,14-15H2,1-2H3,(H3,23,24,25)
InChIKeyFOPHSUBJTCLIFT-UHFFFAOYSA-N
XLogP3.28
TPSA78.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 53.28
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

1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide
CID 111214550
1-[(2-cyclopentyloxyphenyl)methyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine
CID 111049398
2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide
CID 111878298
1-[3-(3,4-dimethoxyphenyl)propyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
CID 111619782
2-[(3,4-dimethoxyphenyl)methyl]-1-[(1-methylpiperidin-3-yl)methyl]guanidine
CID 111802064
N-[2-[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111042731
1-(2-cyclopropylethyl)-2-[(3,4-dimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111814647
1-(cyclobutylmethyl)-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111052075
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(3-methoxy-4-phenylmethoxyphenyl)methyl]guanidine
CID 111032722
1-[2-(1-benzofuran-2-yl)ethyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine
CID 111818100
1-[(4-methoxy-3-methylphenyl)methyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide
CID 111619817
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
CID 111041844

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-[(2-phenyloxan-3-yl)methyl]guanidine?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-[(2-phenyloxan-3-yl)methyl]guanidine (CID 111075109) is 2-[(3,4-dimethoxyphenyl)methyl]-1-[(2-phenyloxan-3-yl)methyl]guanidine.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methyl]-1-[(2-phenyloxan-3-yl)methyl]guanidine?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methyl]-1-[(2-phenyloxan-3-yl)methyl]guanidine is COc1ccc(C/N=C(\N)NCC2CCCOC2c2ccccc2)cc1OC.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methyl]-1-[(2-phenyloxan-3-yl)methyl]guanidine?
The InChIKey is FOPHSUBJTCLIFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3/c1-26-19-11-10-16(13-20(19)27-2)14-24-22(23)25-15-18-9-6-12-28-21(18)17-7-4-3-5-8-17/h3-5,7-8,10-11,13,18,21H,6,9,12,14-15H2,1-2H3,(H3,23,24,25).
What are the key properties of 2-[(3,4-dimethoxyphenyl)methyl]-1-[(2-phenyloxan-3-yl)methyl]guanidine?
2-[(3,4-dimethoxyphenyl)methyl]-1-[(2-phenyloxan-3-yl)methyl]guanidine has a molecular weight of 383.49 g/mol, XLogP of 3.28, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxyphenyl)methyl]-1-[(2-phenyloxan-3-yl)methyl]guanidine is sourced from PubChem (CID 111075109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).