1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine

C21H36N4O2 — CID 111275173

IUPAC1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
SMILESCCOc1ccc(CN(C)/C(=N\C)NCC2CN(CC(C)C)CCO2)cc1
InChIInChI=1S/C21H36N4O2/c1-6-26-19-9-7-18(8-10-19)15-24(5)21(22-4)23-13-20-16-25(11-12-27-20)14-17(2)3/h7-10,17,20H,6,11-16H2,1-5H3,(H,22,23)
InChIKeySONVZLFQBMUGSB-UHFFFAOYSA-N
MW376.55 g/mol
LogP2.45
Rot. Bonds8

About 1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine

1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine (PubChem CID 111275173) has the molecular formula C21H36N4O2 and a molecular weight of 376.55 g/mol. Its IUPAC name is 1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine.

Molecular Properties

Compound Name1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
PubChem CID111275173
Molecular FormulaC21H36N4O2
Molecular Weight376.55 g/mol
Exact Mass376.28
IUPAC Name1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
SMILESCCOc1ccc(CN(C)/C(=N\C)NCC2CN(CC(C)C)CCO2)cc1
InChIInChI=1S/C21H36N4O2/c1-6-26-19-9-7-18(8-10-19)15-24(5)21(22-4)23-13-20-16-25(11-12-27-20)14-17(2)3/h7-10,17,20H,6,11-16H2,1-5H3,(H,22,23)
InChIKeySONVZLFQBMUGSB-UHFFFAOYSA-N
XLogP2.45
TPSA49.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.55
LogP ≤ 52.45
H-Bond Donors ≤ 51
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-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111288257
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111369451
1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111368589
1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111274930
1-[(4-ethoxy-3-methylphenyl)methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
CID 111839144
1-[(2-ethoxy-4-pyridinyl)methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111369299
2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 111369856
1-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111369171
1-[(4-ethoxyphenyl)methyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-1,2-dimethylguanidine
CID 111275099
2-benzyl-1,1-dimethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111032620
3-[2-[cyclopropyl(methyl)amino]propyl]-1-[(4-ethoxyphenyl)methyl]-1,2-dimethylguanidine
CID 111275661
2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-(2-phenoxypropyl)guanidine;hydroiodide
CID 111788656

Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine?
The IUPAC name of 1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine (CID 111275173) is 1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine.
What is the SMILES notation for 1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine?
The canonical SMILES for 1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine is CCOc1ccc(CN(C)/C(=N\C)NCC2CN(CC(C)C)CCO2)cc1.
What is the InChIKey of 1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine?
The InChIKey is SONVZLFQBMUGSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O2/c1-6-26-19-9-7-18(8-10-19)15-24(5)21(22-4)23-13-20-16-25(11-12-27-20)14-17(2)3/h7-10,17,20H,6,11-16H2,1-5H3,(H,22,23).
What are the key properties of 1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine?
1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine has a molecular weight of 376.55 g/mol, XLogP of 2.45, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine is sourced from PubChem (CID 111275173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).