1-[(2-ethoxyphenyl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine

C16H27N3O — CID 111002889

IUPAC1-[(2-ethoxyphenyl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
SMILESCCOc1ccccc1CN/C(=N/C)NC(C)C(C)C
InChIInChI=1S/C16H27N3O/c1-6-20-15-10-8-7-9-14(15)11-18-16(17-5)19-13(4)12(2)3/h7-10,12-13H,6,11H2,1-5H3,(H2,17,18,19)
InChIKeyUQATUHOTFRTCSI-UHFFFAOYSA-N
MW277.41 g/mol
LogP2.79
Rot. Bonds6

About 1-[(2-ethoxyphenyl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine

1-[(2-ethoxyphenyl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine (PubChem CID 111002889) has the molecular formula C16H27N3O and a molecular weight of 277.41 g/mol. Its IUPAC name is 1-[(2-ethoxyphenyl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine.

Molecular Properties

Compound Name1-[(2-ethoxyphenyl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
PubChem CID111002889
Molecular FormulaC16H27N3O
Molecular Weight277.41 g/mol
Exact Mass277.22
IUPAC Name1-[(2-ethoxyphenyl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
SMILESCCOc1ccccc1CN/C(=N/C)NC(C)C(C)C
InChIInChI=1S/C16H27N3O/c1-6-20-15-10-8-7-9-14(15)11-18-16(17-5)19-13(4)12(2)3/h7-10,12-13H,6,11H2,1-5H3,(H2,17,18,19)
InChIKeyUQATUHOTFRTCSI-UHFFFAOYSA-N
XLogP2.79
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-butan-2-yl-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine
CID 110946186
1-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
CID 111000561
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-pentylguanidine;hydroiodide
CID 111128254
1-[(2-ethoxy-3-pyridinyl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111000366
1-[(2-ethoxyphenyl)methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
CID 111265189
1-[2-(diethylamino)propyl]-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111880618
1-[(2-ethoxyphenyl)methyl]-3-[2-[ethyl(propan-2-yl)amino]ethyl]-2-methylguanidine
CID 111881495
1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
CID 111002923
1-[(2-chlorophenyl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
CID 111001635
1-butan-2-yl-3-[2-(2-ethoxyphenyl)ethyl]-2-methylguanidine
CID 110945584
1-(3-anilinopropyl)-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111881782
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111881463

Frequently Asked Questions

What is the IUPAC name of 1-[(2-ethoxyphenyl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine?
The IUPAC name of 1-[(2-ethoxyphenyl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine (CID 111002889) is 1-[(2-ethoxyphenyl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine.
What is the SMILES notation for 1-[(2-ethoxyphenyl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine?
The canonical SMILES for 1-[(2-ethoxyphenyl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine is CCOc1ccccc1CN/C(=N/C)NC(C)C(C)C.
What is the InChIKey of 1-[(2-ethoxyphenyl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine?
The InChIKey is UQATUHOTFRTCSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O/c1-6-20-15-10-8-7-9-14(15)11-18-16(17-5)19-13(4)12(2)3/h7-10,12-13H,6,11H2,1-5H3,(H2,17,18,19).
What are the key properties of 1-[(2-ethoxyphenyl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine?
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine has a molecular weight of 277.41 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-ethoxyphenyl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine is sourced from PubChem (CID 111002889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).