1-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine

C20H36N4O — CID 111000561

IUPAC1-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
SMILESCCN(CC)CCOc1ccccc1CN/C(=N/C)NC(C)C(C)C
InChIInChI=1S/C20H36N4O/c1-7-24(8-2)13-14-25-19-12-10-9-11-18(19)15-22-20(21-6)23-17(5)16(3)4/h9-12,16-17H,7-8,13-15H2,1-6H3,(H2,21,22,23)
InChIKeyMDLBBGSCOLDYHP-UHFFFAOYSA-N
MW348.53 g/mol
LogP3.12
Rot. Bonds10

About 1-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine

1-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine (PubChem CID 111000561) has the molecular formula C20H36N4O and a molecular weight of 348.53 g/mol. Its IUPAC name is 1-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine.

Molecular Properties

Compound Name1-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
PubChem CID111000561
Molecular FormulaC20H36N4O
Molecular Weight348.53 g/mol
Exact Mass348.29
IUPAC Name1-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
SMILESCCN(CC)CCOc1ccccc1CN/C(=N/C)NC(C)C(C)C
InChIInChI=1S/C20H36N4O/c1-7-24(8-2)13-14-25-19-12-10-9-11-18(19)15-22-20(21-6)23-17(5)16(3)4/h9-12,16-17H,7-8,13-15H2,1-6H3,(H2,21,22,23)
InChIKeyMDLBBGSCOLDYHP-UHFFFAOYSA-N
XLogP3.12
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.53
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-ethoxyphenyl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
CID 111002889
1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111126028
1-butan-2-yl-3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methylguanidine
CID 110943668
1-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111584222
1-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111705144
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111000219
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine
CID 111826793
(2R)-2-amino-N-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]propanamide
CID 119848384
1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(1-phenylethyl)guanidine
CID 110948236
1-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111053107
1-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111529267
1-butan-2-yl-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine
CID 110946186

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine?
The IUPAC name of 1-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine (CID 111000561) is 1-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine.
What is the SMILES notation for 1-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine?
The canonical SMILES for 1-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine is CCN(CC)CCOc1ccccc1CN/C(=N/C)NC(C)C(C)C.
What is the InChIKey of 1-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine?
The InChIKey is MDLBBGSCOLDYHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N4O/c1-7-24(8-2)13-14-25-19-12-10-9-11-18(19)15-22-20(21-6)23-17(5)16(3)4/h9-12,16-17H,7-8,13-15H2,1-6H3,(H2,21,22,23).
What are the key properties of 1-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine?
1-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine has a molecular weight of 348.53 g/mol, XLogP of 3.12, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine is sourced from PubChem (CID 111000561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).