1-butan-2-yl-3-ethyl-2-[2-(3-methoxyphenoxy)ethyl]guanidine

C16H27N3O2 — CID 110943608

IUPAC1-butan-2-yl-3-ethyl-2-[2-(3-methoxyphenoxy)ethyl]guanidine
SMILESCCN/C(=N\CCOc1cccc(OC)c1)NC(C)CC
InChIInChI=1S/C16H27N3O2/c1-5-13(3)19-16(17-6-2)18-10-11-21-15-9-7-8-14(12-15)20-4/h7-9,12-13H,5-6,10-11H2,1-4H3,(H2,17,18,19)
InChIKeyYBMHRUYXGRESDW-UHFFFAOYSA-N
MW293.41 g/mol
LogP2.43
Rot. Bonds8

About 1-butan-2-yl-3-ethyl-2-[2-(3-methoxyphenoxy)ethyl]guanidine

1-butan-2-yl-3-ethyl-2-[2-(3-methoxyphenoxy)ethyl]guanidine (PubChem CID 110943608) has the molecular formula C16H27N3O2 and a molecular weight of 293.41 g/mol. Its IUPAC name is 1-butan-2-yl-3-ethyl-2-[2-(3-methoxyphenoxy)ethyl]guanidine.

Molecular Properties

Compound Name1-butan-2-yl-3-ethyl-2-[2-(3-methoxyphenoxy)ethyl]guanidine
PubChem CID110943608
Molecular FormulaC16H27N3O2
Molecular Weight293.41 g/mol
Exact Mass293.21
IUPAC Name1-butan-2-yl-3-ethyl-2-[2-(3-methoxyphenoxy)ethyl]guanidine
SMILESCCN/C(=N\CCOc1cccc(OC)c1)NC(C)CC
InChIInChI=1S/C16H27N3O2/c1-5-13(3)19-16(17-6-2)18-10-11-21-15-9-7-8-14(12-15)20-4/h7-9,12-13H,5-6,10-11H2,1-4H3,(H2,17,18,19)
InChIKeyYBMHRUYXGRESDW-UHFFFAOYSA-N
XLogP2.43
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-2-[3-(3-methoxyphenoxy)propyl]-3-propan-2-ylguanidine
CID 111791997
1-ethyl-2-[3-(3-methoxyphenoxy)propyl]-3-propan-2-ylguanidine;hydroiodide
CID 111791996
N-[3-[2-[[(butan-2-ylamino)-(ethylamino)methylidene]amino]ethoxy]phenyl]acetamide
CID 110945734
1-butan-2-yl-3-ethyl-2-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide
CID 111545502
2-[2-(3-chlorophenoxy)ethyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111236352
N-[2-[[(butan-2-ylamino)-(ethylamino)methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide
CID 110944029
1-ethyl-3-(2-methoxyethyl)-2-[3-(3-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111790089
1-ethyl-2-[3-(3-methoxyphenyl)propyl]-3-(1-methoxypropan-2-yl)guanidine
CID 111237125
1-ethyl-2-[3-(3-methoxyphenoxy)propyl]-3-prop-2-enylguanidine;hydroiodide
CID 136922401
1-ethyl-3-[2-(3-methoxyphenoxy)ethyl]-2-(2-piperidin-1-ylethyl)guanidine
CID 111416345
1-ethyl-3-(4-hydroxycyclohexyl)-2-[2-(3-methoxyphenoxy)ethyl]guanidine;hydroiodide
CID 111190307
1,3-diethyl-2-[2-(3-fluorophenoxy)ethyl]guanidine;hydroiodide
CID 110926794

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-ethyl-2-[2-(3-methoxyphenoxy)ethyl]guanidine?
The IUPAC name of 1-butan-2-yl-3-ethyl-2-[2-(3-methoxyphenoxy)ethyl]guanidine (CID 110943608) is 1-butan-2-yl-3-ethyl-2-[2-(3-methoxyphenoxy)ethyl]guanidine.
What is the SMILES notation for 1-butan-2-yl-3-ethyl-2-[2-(3-methoxyphenoxy)ethyl]guanidine?
The canonical SMILES for 1-butan-2-yl-3-ethyl-2-[2-(3-methoxyphenoxy)ethyl]guanidine is CCN/C(=N\CCOc1cccc(OC)c1)NC(C)CC.
What is the InChIKey of 1-butan-2-yl-3-ethyl-2-[2-(3-methoxyphenoxy)ethyl]guanidine?
The InChIKey is YBMHRUYXGRESDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2/c1-5-13(3)19-16(17-6-2)18-10-11-21-15-9-7-8-14(12-15)20-4/h7-9,12-13H,5-6,10-11H2,1-4H3,(H2,17,18,19).
What are the key properties of 1-butan-2-yl-3-ethyl-2-[2-(3-methoxyphenoxy)ethyl]guanidine?
1-butan-2-yl-3-ethyl-2-[2-(3-methoxyphenoxy)ethyl]guanidine has a molecular weight of 293.41 g/mol, XLogP of 2.43, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-ethyl-2-[2-(3-methoxyphenoxy)ethyl]guanidine is sourced from PubChem (CID 110943608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).