1-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine

C21H33N5O2 — CID 109432293

IUPAC1-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine
SMILESCCN(CC)CCOc1ccc(CN/C(=N/C)NCc2nc(C)c(C)o2)cc1
InChIInChI=1S/C21H33N5O2/c1-6-26(7-2)12-13-27-19-10-8-18(9-11-19)14-23-21(22-5)24-15-20-25-16(3)17(4)28-20/h8-11H,6-7,12-15H2,1-5H3,(H2,22,23,24)
InChIKeyFNURYNNHYJUFHG-UHFFFAOYSA-N
MW387.53 g/mol
LogP2.88
Rot. Bonds10

About 1-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine

1-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine (PubChem CID 109432293) has the molecular formula C21H33N5O2 and a molecular weight of 387.53 g/mol. Its IUPAC name is 1-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine
PubChem CID109432293
Molecular FormulaC21H33N5O2
Molecular Weight387.53 g/mol
Exact Mass387.26
IUPAC Name1-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine
SMILESCCN(CC)CCOc1ccc(CN/C(=N/C)NCc2nc(C)c(C)o2)cc1
InChIInChI=1S/C21H33N5O2/c1-6-26(7-2)12-13-27-19-10-8-18(9-11-19)14-23-21(22-5)24-15-20-25-16(3)17(4)28-20/h8-11H,6-7,12-15H2,1-5H3,(H2,22,23,24)
InChIKeyFNURYNNHYJUFHG-UHFFFAOYSA-N
XLogP2.88
TPSA74.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 52.88
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-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110973477
1-[2-(4-bromophenoxy)ethyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine
CID 109432241
1-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide
CID 110979949
1-[(4-chlorophenyl)methyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111130813
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-(thiophen-3-ylmethyl)guanidine
CID 111940927
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[[4-(2-methoxyphenoxy)phenyl]methyl]-2-methylguanidine
CID 109428335
1-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111405803
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 109432261
methyl N-[4-[[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate
CID 109430769
1-cyclopentyl-3-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methylguanidine;hydroiodide
CID 110989912
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methylguanidine
CID 109428925

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine?
The IUPAC name of 1-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine (CID 109432293) is 1-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine is CCN(CC)CCOc1ccc(CN/C(=N/C)NCc2nc(C)c(C)o2)cc1.
What is the InChIKey of 1-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine?
The InChIKey is FNURYNNHYJUFHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O2/c1-6-26(7-2)12-13-27-19-10-8-18(9-11-19)14-23-21(22-5)24-15-20-25-16(3)17(4)28-20/h8-11H,6-7,12-15H2,1-5H3,(H2,22,23,24).
What are the key properties of 1-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine?
1-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine has a molecular weight of 387.53 g/mol, XLogP of 2.88, 10 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-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine is sourced from PubChem (CID 109432293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).