1-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine

C21H36N4O3 — CID 111136697

IUPAC1-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
SMILESCCN(CC)CCOc1ccc(CN/C(=N/C)NCC2CCCO2)cc1OC
InChIInChI=1S/C21H36N4O3/c1-5-25(6-2)11-13-28-19-10-9-17(14-20(19)26-4)15-23-21(22-3)24-16-18-8-7-12-27-18/h9-10,14,18H,5-8,11-13,15-16H2,1-4H3,(H2,22,23,24)
InChIKeySBDOVBTXAZOZQG-UHFFFAOYSA-N
MW392.54 g/mol
LogP2.26
Rot. Bonds11

About 1-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine

1-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine (PubChem CID 111136697) has the molecular formula C21H36N4O3 and a molecular weight of 392.54 g/mol. Its IUPAC name is 1-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
PubChem CID111136697
Molecular FormulaC21H36N4O3
Molecular Weight392.54 g/mol
Exact Mass392.28
IUPAC Name1-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
SMILESCCN(CC)CCOc1ccc(CN/C(=N/C)NCC2CCCO2)cc1OC
InChIInChI=1S/C21H36N4O3/c1-5-25(6-2)11-13-28-19-10-9-17(14-20(19)26-4)15-23-21(22-3)24-16-18-8-7-12-27-18/h9-10,14,18H,5-8,11-13,15-16H2,1-4H3,(H2,22,23,24)
InChIKeySBDOVBTXAZOZQG-UHFFFAOYSA-N
XLogP2.26
TPSA67.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(cyclopropylmethyl)-3-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-2-methylguanidine;hydroiodide
CID 111867427
1-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111261614
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-2-methylguanidine
CID 111594941
1-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111897391
1-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111875984
1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111137149
1-[(2-tert-butyloxan-3-yl)methyl]-3-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111622791
1-[(4-methoxyphenyl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 71876154
1-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine
CID 110997867
1-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111707429
2-methyl-1-(oxolan-2-ylmethyl)-3-[(6-propoxy-3-pyridinyl)methyl]guanidine
CID 111834955
1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111138761

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine?
The IUPAC name of 1-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine (CID 111136697) is 1-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine.
What is the SMILES notation for 1-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine?
The canonical SMILES for 1-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine is CCN(CC)CCOc1ccc(CN/C(=N/C)NCC2CCCO2)cc1OC.
What is the InChIKey of 1-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine?
The InChIKey is SBDOVBTXAZOZQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O3/c1-5-25(6-2)11-13-28-19-10-9-17(14-20(19)26-4)15-23-21(22-3)24-16-18-8-7-12-27-18/h9-10,14,18H,5-8,11-13,15-16H2,1-4H3,(H2,22,23,24).
What are the key properties of 1-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine?
1-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine has a molecular weight of 392.54 g/mol, XLogP of 2.26, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine is sourced from PubChem (CID 111136697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).