1-(2,5-diethoxyphenyl)-2-[[3-[(dimethylamino)methyl]phenyl]methyl]guanidine

C21H30N4O2 — CID 111064494

IUPAC1-(2,5-diethoxyphenyl)-2-[[3-[(dimethylamino)methyl]phenyl]methyl]guanidine
SMILESCCOc1ccc(OCC)c(N/C(N)=N/Cc2cccc(CN(C)C)c2)c1
InChIInChI=1S/C21H30N4O2/c1-5-26-18-10-11-20(27-6-2)19(13-18)24-21(22)23-14-16-8-7-9-17(12-16)15-25(3)4/h7-13H,5-6,14-15H2,1-4H3,(H3,22,23,24)
InChIKeyXLYADPIMARIOMB-UHFFFAOYSA-N
MW370.50 g/mol
LogP3.47
Rot. Bonds9

About 1-(2,5-diethoxyphenyl)-2-[[3-[(dimethylamino)methyl]phenyl]methyl]guanidine

1-(2,5-diethoxyphenyl)-2-[[3-[(dimethylamino)methyl]phenyl]methyl]guanidine (PubChem CID 111064494) has the molecular formula C21H30N4O2 and a molecular weight of 370.50 g/mol. Its IUPAC name is 1-(2,5-diethoxyphenyl)-2-[[3-[(dimethylamino)methyl]phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-(2,5-diethoxyphenyl)-2-[[3-[(dimethylamino)methyl]phenyl]methyl]guanidine
PubChem CID111064494
Molecular FormulaC21H30N4O2
Molecular Weight370.50 g/mol
Exact Mass370.24
IUPAC Name1-(2,5-diethoxyphenyl)-2-[[3-[(dimethylamino)methyl]phenyl]methyl]guanidine
SMILESCCOc1ccc(OCC)c(N/C(N)=N/Cc2cccc(CN(C)C)c2)c1
InChIInChI=1S/C21H30N4O2/c1-5-26-18-10-11-20(27-6-2)19(13-18)24-21(22)23-14-16-8-7-9-17(12-16)15-25(3)4/h7-13H,5-6,14-15H2,1-4H3,(H3,22,23,24)
InChIKeyXLYADPIMARIOMB-UHFFFAOYSA-N
XLogP3.47
TPSA72.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 53.47
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-(2,5-diethoxyphenyl)-2-[[3-(methoxymethyl)phenyl]methyl]guanidine
CID 111054067
1-(2,5-diethoxyphenyl)-2-[(3-propoxyphenyl)methyl]guanidine;hydroiodide
CID 111072870
1-(2,5-diethoxyphenyl)-2-[(4-ethoxy-3-fluorophenyl)methyl]guanidine
CID 111804440
1-(2,5-diethoxyphenyl)-2-(pyridin-3-ylmethyl)guanidine
CID 111023388
N-[3-[[[amino-(2,5-diethoxyanilino)methylidene]amino]methyl]phenyl]butanamide
CID 111061643
1-(2,5-diethoxyphenyl)-2-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]guanidine
CID 111084041
1-(2,5-diethoxyphenyl)-2-[(2-methoxyphenyl)methyl]guanidine
CID 111025242
1-(2,5-diethoxyphenyl)-2-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 111045391
1-(2,5-diethoxyphenyl)-2-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111050501
1-(2,5-diethoxyphenyl)-2-[2-(dimethylamino)-2-methylpropyl]guanidine
CID 111028756
1-(2,5-diethoxyphenyl)-2-[[2-(dimethylamino)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111055998
1-(2,5-diethoxyphenyl)-2-[2-(dimethylamino)-3-phenylpropyl]guanidine;hydroiodide
CID 111029287

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-diethoxyphenyl)-2-[[3-[(dimethylamino)methyl]phenyl]methyl]guanidine?
The IUPAC name of 1-(2,5-diethoxyphenyl)-2-[[3-[(dimethylamino)methyl]phenyl]methyl]guanidine (CID 111064494) is 1-(2,5-diethoxyphenyl)-2-[[3-[(dimethylamino)methyl]phenyl]methyl]guanidine.
What is the SMILES notation for 1-(2,5-diethoxyphenyl)-2-[[3-[(dimethylamino)methyl]phenyl]methyl]guanidine?
The canonical SMILES for 1-(2,5-diethoxyphenyl)-2-[[3-[(dimethylamino)methyl]phenyl]methyl]guanidine is CCOc1ccc(OCC)c(N/C(N)=N/Cc2cccc(CN(C)C)c2)c1.
What is the InChIKey of 1-(2,5-diethoxyphenyl)-2-[[3-[(dimethylamino)methyl]phenyl]methyl]guanidine?
The InChIKey is XLYADPIMARIOMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2/c1-5-26-18-10-11-20(27-6-2)19(13-18)24-21(22)23-14-16-8-7-9-17(12-16)15-25(3)4/h7-13H,5-6,14-15H2,1-4H3,(H3,22,23,24).
What are the key properties of 1-(2,5-diethoxyphenyl)-2-[[3-[(dimethylamino)methyl]phenyl]methyl]guanidine?
1-(2,5-diethoxyphenyl)-2-[[3-[(dimethylamino)methyl]phenyl]methyl]guanidine has a molecular weight of 370.50 g/mol, XLogP of 3.47, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-diethoxyphenyl)-2-[[3-[(dimethylamino)methyl]phenyl]methyl]guanidine is sourced from PubChem (CID 111064494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).