1-ethyl-2-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-3-(1-methoxypropan-2-yl)guanidine

C16H27N3O3 — CID 111237517

IUPAC1-ethyl-2-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-3-(1-methoxypropan-2-yl)guanidine
SMILESCCN/C(=N\CCc1cccc(OC)c1O)NC(C)COC
InChIInChI=1S/C16H27N3O3/c1-5-17-16(19-12(2)11-21-3)18-10-9-13-7-6-8-14(22-4)15(13)20/h6-8,12,20H,5,9-11H2,1-4H3,(H2,17,18,19)
InChIKeyXIIOYTPSMPUSKQ-UHFFFAOYSA-N
MW309.41 g/mol
LogP1.53
Rot. Bonds8

About 1-ethyl-2-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-3-(1-methoxypropan-2-yl)guanidine

1-ethyl-2-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-3-(1-methoxypropan-2-yl)guanidine (PubChem CID 111237517) has the molecular formula C16H27N3O3 and a molecular weight of 309.41 g/mol. Its IUPAC name is 1-ethyl-2-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-3-(1-methoxypropan-2-yl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-3-(1-methoxypropan-2-yl)guanidine
PubChem CID111237517
Molecular FormulaC16H27N3O3
Molecular Weight309.41 g/mol
Exact Mass309.21
IUPAC Name1-ethyl-2-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-3-(1-methoxypropan-2-yl)guanidine
SMILESCCN/C(=N\CCc1cccc(OC)c1O)NC(C)COC
InChIInChI=1S/C16H27N3O3/c1-5-17-16(19-12(2)11-21-3)18-10-9-13-7-6-8-14(22-4)15(13)20/h6-8,12,20H,5,9-11H2,1-4H3,(H2,17,18,19)
InChIKeyXIIOYTPSMPUSKQ-UHFFFAOYSA-N
XLogP1.53
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 51.53
H-Bond Donors ≤ 53
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

1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-propan-2-ylguanidine;hydroiodide
CID 111125160
1-ethyl-2-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-3-[1-[3-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111324158
1-ethyl-2-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111782969
1-cyclopropyl-3-ethyl-2-[2-(2-hydroxy-3-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 110989120
1-ethyl-2-[2-(4-ethylphenyl)ethyl]-3-(1-methoxypropan-2-yl)guanidine
CID 111783040
1-ethyl-2-[2-(3-methoxy-4-methylphenyl)ethyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111794312
1-ethyl-2-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-3-[2-(4-methylphenoxy)ethyl]guanidine
CID 111277625
1,3-diethyl-2-[2-(2-methoxyphenyl)ethyl]guanidine
CID 110913748
1-ethyl-3-(1-methoxypropan-2-yl)-2-(3-phenylpropyl)guanidine
CID 111237435
1,3-diethyl-2-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 110913747
2-[2-(3,5-difluorophenyl)ethyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
CID 111235063
1-ethyl-2-[3-(3-methoxyphenyl)propyl]-3-(1-methoxypropan-2-yl)guanidine
CID 111237125

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-3-(1-methoxypropan-2-yl)guanidine?
The IUPAC name of 1-ethyl-2-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-3-(1-methoxypropan-2-yl)guanidine (CID 111237517) is 1-ethyl-2-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-3-(1-methoxypropan-2-yl)guanidine.
What is the SMILES notation for 1-ethyl-2-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-3-(1-methoxypropan-2-yl)guanidine?
The canonical SMILES for 1-ethyl-2-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-3-(1-methoxypropan-2-yl)guanidine is CCN/C(=N\CCc1cccc(OC)c1O)NC(C)COC.
What is the InChIKey of 1-ethyl-2-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-3-(1-methoxypropan-2-yl)guanidine?
The InChIKey is XIIOYTPSMPUSKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O3/c1-5-17-16(19-12(2)11-21-3)18-10-9-13-7-6-8-14(22-4)15(13)20/h6-8,12,20H,5,9-11H2,1-4H3,(H2,17,18,19).
What are the key properties of 1-ethyl-2-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-3-(1-methoxypropan-2-yl)guanidine?
1-ethyl-2-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-3-(1-methoxypropan-2-yl)guanidine has a molecular weight of 309.41 g/mol, XLogP of 1.53, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-3-(1-methoxypropan-2-yl)guanidine is sourced from PubChem (CID 111237517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).