1-ethyl-3-(1-methoxypropan-2-yl)-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine

C17H29N3O4 — CID 111237091

IUPAC1-ethyl-3-(1-methoxypropan-2-yl)-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cc(OC)c(OC)cc1OC)NC(C)COC
InChIInChI=1S/C17H29N3O4/c1-7-18-17(20-12(2)11-21-3)19-10-13-8-15(23-5)16(24-6)9-14(13)22-4/h8-9,12H,7,10-11H2,1-6H3,(H2,18,19,20)
InChIKeySMZHAXQGBLMQRC-UHFFFAOYSA-N
MW339.44 g/mol
LogP1.80
Rot. Bonds9

About 1-ethyl-3-(1-methoxypropan-2-yl)-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine

1-ethyl-3-(1-methoxypropan-2-yl)-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine (PubChem CID 111237091) has the molecular formula C17H29N3O4 and a molecular weight of 339.44 g/mol. Its IUPAC name is 1-ethyl-3-(1-methoxypropan-2-yl)-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(1-methoxypropan-2-yl)-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine
PubChem CID111237091
Molecular FormulaC17H29N3O4
Molecular Weight339.44 g/mol
Exact Mass339.22
IUPAC Name1-ethyl-3-(1-methoxypropan-2-yl)-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cc(OC)c(OC)cc1OC)NC(C)COC
InChIInChI=1S/C17H29N3O4/c1-7-18-17(20-12(2)11-21-3)19-10-13-8-15(23-5)16(24-6)9-14(13)22-4/h8-9,12H,7,10-11H2,1-6H3,(H2,18,19,20)
InChIKeySMZHAXQGBLMQRC-UHFFFAOYSA-N
XLogP1.80
TPSA73.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-bromo-5-fluorophenyl)methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
CID 111235951
2-[(3-bromo-4-methoxyphenyl)methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
CID 111235713
1-ethyl-2-[(3-methoxy-4-methylphenyl)methyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111234842
1-ethyl-3-(1-methoxypropan-2-yl)-2-[[2-(propoxymethyl)phenyl]methyl]guanidine
CID 111237987
2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111234536
2-benzyl-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
CID 111236133
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
CID 111236003
1-ethyl-3-(1-methoxypropan-2-yl)-2-[(2,4,6-trimethylphenyl)methyl]guanidine;hydroiodide
CID 111235058
1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine
CID 111368183
1-ethyl-3-(1-methoxypropan-2-yl)-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111234234
1-ethyl-3-prop-2-ynyl-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111368116
2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-ethyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111002364

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(1-methoxypropan-2-yl)-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-(1-methoxypropan-2-yl)-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine (CID 111237091) is 1-ethyl-3-(1-methoxypropan-2-yl)-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(1-methoxypropan-2-yl)-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-(1-methoxypropan-2-yl)-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine is CCN/C(=N\Cc1cc(OC)c(OC)cc1OC)NC(C)COC.
What is the InChIKey of 1-ethyl-3-(1-methoxypropan-2-yl)-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine?
The InChIKey is SMZHAXQGBLMQRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O4/c1-7-18-17(20-12(2)11-21-3)19-10-13-8-15(23-5)16(24-6)9-14(13)22-4/h8-9,12H,7,10-11H2,1-6H3,(H2,18,19,20).
What are the key properties of 1-ethyl-3-(1-methoxypropan-2-yl)-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine?
1-ethyl-3-(1-methoxypropan-2-yl)-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine has a molecular weight of 339.44 g/mol, XLogP of 1.80, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(1-methoxypropan-2-yl)-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111237091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).