1-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine

C21H38N4O3 — CID 111405803

IUPAC1-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
SMILESCCN(CC)CCOc1ccc(CN/C(=N/C)NCCCOCCOC)cc1
InChIInChI=1S/C21H38N4O3/c1-5-25(6-2)13-15-28-20-10-8-19(9-11-20)18-24-21(22-3)23-12-7-14-27-17-16-26-4/h8-11H,5-7,12-18H2,1-4H3,(H2,22,23,24)
InChIKeyCRNCXQDNAVSTCW-UHFFFAOYSA-N
MW394.56 g/mol
LogP2.13
Rot. Bonds15

About 1-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine

1-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine (PubChem CID 111405803) has the molecular formula C21H38N4O3 and a molecular weight of 394.56 g/mol. Its IUPAC name is 1-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
PubChem CID111405803
Molecular FormulaC21H38N4O3
Molecular Weight394.56 g/mol
Exact Mass394.29
IUPAC Name1-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
SMILESCCN(CC)CCOc1ccc(CN/C(=N/C)NCCCOCCOC)cc1
InChIInChI=1S/C21H38N4O3/c1-5-25(6-2)13-15-28-20-10-8-19(9-11-20)18-24-21(22-3)23-12-7-14-27-17-16-26-4/h8-11H,5-7,12-18H2,1-4H3,(H2,22,23,24)
InChIKeyCRNCXQDNAVSTCW-UHFFFAOYSA-N
XLogP2.13
TPSA67.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.56
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110973477
1-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111345179
1-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111648403
N,N-diethyl-4-[[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111406922
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[(4-phenoxyphenyl)methyl]guanidine;hydroiodide
CID 111406236
1-[2-(diethylamino)ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111406484
1-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide
CID 110979949
1-[3-(4-methoxyphenoxy)propyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111182264
1-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 110940455
1-[3-[di(propan-2-yl)amino]propyl]-3-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111692757
1-[2-(2-butoxyethoxy)ethyl]-3-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111693795
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111277836

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine?
The IUPAC name of 1-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine (CID 111405803) is 1-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine.
What is the SMILES notation for 1-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine?
The canonical SMILES for 1-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine is CCN(CC)CCOc1ccc(CN/C(=N/C)NCCCOCCOC)cc1.
What is the InChIKey of 1-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine?
The InChIKey is CRNCXQDNAVSTCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N4O3/c1-5-25(6-2)13-15-28-20-10-8-19(9-11-20)18-24-21(22-3)23-12-7-14-27-17-16-26-4/h8-11H,5-7,12-18H2,1-4H3,(H2,22,23,24).
What are the key properties of 1-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine?
1-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine has a molecular weight of 394.56 g/mol, XLogP of 2.13, 15 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]phenyl]methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine is sourced from PubChem (CID 111405803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).