1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-prop-2-ynylguanidine

C16H23N3O — CID 111275625

IUPAC1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-prop-2-ynylguanidine
SMILESC#CC/N=C(\NCC)N(C)Cc1ccc(OCC)cc1
InChIInChI=1S/C16H23N3O/c1-5-12-18-16(17-6-2)19(4)13-14-8-10-15(11-9-14)20-7-3/h1,8-11H,6-7,12-13H2,2-4H3,(H,17,18)
InChIKeyXLRUICLBFZECOX-UHFFFAOYSA-N
MW273.38 g/mol
LogP2.12
Rot. Bonds6

About 1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-prop-2-ynylguanidine

1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-prop-2-ynylguanidine (PubChem CID 111275625) has the molecular formula C16H23N3O and a molecular weight of 273.38 g/mol. Its IUPAC name is 1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-prop-2-ynylguanidine.

Molecular Properties

Compound Name1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-prop-2-ynylguanidine
PubChem CID111275625
Molecular FormulaC16H23N3O
Molecular Weight273.38 g/mol
Exact Mass273.18
IUPAC Name1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-prop-2-ynylguanidine
SMILESC#CC/N=C(\NCC)N(C)Cc1ccc(OCC)cc1
InChIInChI=1S/C16H23N3O/c1-5-12-18-16(17-6-2)19(4)13-14-8-10-15(11-9-14)20-7-3/h1,8-11H,6-7,12-13H2,2-4H3,(H,17,18)
InChIKeyXLRUICLBFZECOX-UHFFFAOYSA-N
XLogP2.12
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]-2-prop-2-ynylguanidine;hydroiodide
CID 111289888
1-benzyl-3-ethyl-1-methyl-2-prop-2-ynylguanidine;hydroiodide
CID 110951249
3-ethyl-1-methyl-2-prop-2-ynyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111300216
2-[[[(4-ethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]-N-propylacetamide;hydroiodide
CID 111275416
1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[4-[methyl(propan-2-yl)amino]butyl]guanidine
CID 111274737
4-[[[[(4-ethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111275206
2-[4-(diethylamino)butyl]-1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 111275360
1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-(3-methylsulfonylpropyl)guanidine
CID 111275155
1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111275154
1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111274738
ethyl 4-[[[(4-ethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]butanoate
CID 111275379
2-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 111274728

Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-prop-2-ynylguanidine?
The IUPAC name of 1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-prop-2-ynylguanidine (CID 111275625) is 1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-prop-2-ynylguanidine.
What is the SMILES notation for 1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-prop-2-ynylguanidine?
The canonical SMILES for 1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-prop-2-ynylguanidine is C#CC/N=C(\NCC)N(C)Cc1ccc(OCC)cc1.
What is the InChIKey of 1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-prop-2-ynylguanidine?
The InChIKey is XLRUICLBFZECOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O/c1-5-12-18-16(17-6-2)19(4)13-14-8-10-15(11-9-14)20-7-3/h1,8-11H,6-7,12-13H2,2-4H3,(H,17,18).
What are the key properties of 1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-prop-2-ynylguanidine?
1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-prop-2-ynylguanidine has a molecular weight of 273.38 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-prop-2-ynylguanidine is sourced from PubChem (CID 111275625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).