2-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)guanidine

C21H38N4O2 — CID 111711455

IUPAC2-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)guanidine
SMILESCCN/C(=N\Cc1ccccc1OCCN(C)C)NCC(OC)C(C)(C)C
InChIInChI=1S/C21H38N4O2/c1-8-22-20(24-16-19(26-7)21(2,3)4)23-15-17-11-9-10-12-18(17)27-14-13-25(5)6/h9-12,19H,8,13-16H2,1-7H3,(H2,22,23,24)
InChIKeyYVGKOIACAONREI-UHFFFAOYSA-N
MW378.56 g/mol
LogP2.74
Rot. Bonds10

About 2-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)guanidine

2-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)guanidine (PubChem CID 111711455) has the molecular formula C21H38N4O2 and a molecular weight of 378.56 g/mol. Its IUPAC name is 2-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)guanidine.

Molecular Properties

Compound Name2-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)guanidine
PubChem CID111711455
Molecular FormulaC21H38N4O2
Molecular Weight378.56 g/mol
Exact Mass378.30
IUPAC Name2-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)guanidine
SMILESCCN/C(=N\Cc1ccccc1OCCN(C)C)NCC(OC)C(C)(C)C
InChIInChI=1S/C21H38N4O2/c1-8-22-20(24-16-19(26-7)21(2,3)4)23-15-17-11-9-10-12-18(17)27-14-13-25(5)6/h9-12,19H,8,13-16H2,1-7H3,(H2,22,23,24)
InChIKeyYVGKOIACAONREI-UHFFFAOYSA-N
XLogP2.74
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.56
LogP ≤ 52.74
H-Bond Donors ≤ 52
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

2-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111181116
1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine
CID 111217391
1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)-2-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111710964
2-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-(2-phenoxyethyl)guanidine
CID 111004957
2-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-pentylguanidine;hydroiodide
CID 111130521
1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)-2-[(2-propoxy-3-pyridinyl)methyl]guanidine
CID 111710259
2-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-(4-ethoxybutyl)-3-ethylguanidine
CID 111945715
2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)guanidine;hydroiodide
CID 111710778
2-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-(pyridin-2-ylmethyl)guanidine
CID 110968314
2-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111013855
2-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine
CID 111963029
1,3-diethyl-2-[[2-(3-methylbutoxy)phenyl]methyl]guanidine
CID 110927664

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)guanidine?
The IUPAC name of 2-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)guanidine (CID 111711455) is 2-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)guanidine.
What is the SMILES notation for 2-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)guanidine?
The canonical SMILES for 2-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)guanidine is CCN/C(=N\Cc1ccccc1OCCN(C)C)NCC(OC)C(C)(C)C.
What is the InChIKey of 2-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)guanidine?
The InChIKey is YVGKOIACAONREI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N4O2/c1-8-22-20(24-16-19(26-7)21(2,3)4)23-15-17-11-9-10-12-18(17)27-14-13-25(5)6/h9-12,19H,8,13-16H2,1-7H3,(H2,22,23,24).
What are the key properties of 2-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)guanidine?
2-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)guanidine has a molecular weight of 378.56 g/mol, XLogP of 2.74, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)guanidine is sourced from PubChem (CID 111711455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).