1-ethyl-3-(2-methoxy-2-methylpropyl)-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]guanidine

C19H29N3O3 — CID 111607753

IUPAC1-ethyl-3-(2-methoxy-2-methylpropyl)-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]guanidine
SMILESC#CCOc1cc(C/N=C(\NCC)NCC(C)(C)OC)ccc1OC
InChIInChI=1S/C19H29N3O3/c1-7-11-25-17-12-15(9-10-16(17)23-5)13-21-18(20-8-2)22-14-19(3,4)24-6/h1,9-10,12H,8,11,13-14H2,2-6H3,(H2,20,21,22)
InChIKeyVJQLVWWDDHNUQI-UHFFFAOYSA-N
MW347.46 g/mol
LogP2.19
Rot. Bonds9

About 1-ethyl-3-(2-methoxy-2-methylpropyl)-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]guanidine

1-ethyl-3-(2-methoxy-2-methylpropyl)-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]guanidine (PubChem CID 111607753) has the molecular formula C19H29N3O3 and a molecular weight of 347.46 g/mol. Its IUPAC name is 1-ethyl-3-(2-methoxy-2-methylpropyl)-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(2-methoxy-2-methylpropyl)-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]guanidine
PubChem CID111607753
Molecular FormulaC19H29N3O3
Molecular Weight347.46 g/mol
Exact Mass347.22
IUPAC Name1-ethyl-3-(2-methoxy-2-methylpropyl)-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]guanidine
SMILESC#CCOc1cc(C/N=C(\NCC)NCC(C)(C)OC)ccc1OC
InChIInChI=1S/C19H29N3O3/c1-7-11-25-17-12-15(9-10-16(17)23-5)13-21-18(20-8-2)22-14-19(3,4)24-6/h1,9-10,12H,8,11,13-14H2,2-6H3,(H2,20,21,22)
InChIKeyVJQLVWWDDHNUQI-UHFFFAOYSA-N
XLogP2.19
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 52.19
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110982132
1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethyl-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]guanidine;hydroiodide
CID 111661868
1-ethyl-3-[(2-fluorophenyl)methyl]-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]guanidine
CID 111266959
4-[[[N-ethyl-N'-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111873413
2-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-1-ethyl-3-(2-methoxy-2-methylpropyl)guanidine;hydroiodide
CID 111605466
1-ethyl-3-(2-methoxy-2-methylpropyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111605617
2-[(3-ethoxy-4-methoxyphenyl)methyl]-1,3-diethylguanidine
CID 111335902
1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]guanidine;hydroiodide
CID 111665101
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]guanidine
CID 111280899
1-ethyl-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111932391
1-tert-butyl-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]guanidine;hydroiodide
CID 111096728
2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylguanidine
CID 111201824

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-methoxy-2-methylpropyl)-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-(2-methoxy-2-methylpropyl)-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]guanidine (CID 111607753) is 1-ethyl-3-(2-methoxy-2-methylpropyl)-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(2-methoxy-2-methylpropyl)-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-(2-methoxy-2-methylpropyl)-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]guanidine is C#CCOc1cc(C/N=C(\NCC)NCC(C)(C)OC)ccc1OC.
What is the InChIKey of 1-ethyl-3-(2-methoxy-2-methylpropyl)-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]guanidine?
The InChIKey is VJQLVWWDDHNUQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O3/c1-7-11-25-17-12-15(9-10-16(17)23-5)13-21-18(20-8-2)22-14-19(3,4)24-6/h1,9-10,12H,8,11,13-14H2,2-6H3,(H2,20,21,22).
What are the key properties of 1-ethyl-3-(2-methoxy-2-methylpropyl)-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]guanidine?
1-ethyl-3-(2-methoxy-2-methylpropyl)-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]guanidine has a molecular weight of 347.46 g/mol, XLogP of 2.19, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-methoxy-2-methylpropyl)-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111607753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).