1-ethyl-2-[2-(3-methoxyphenoxy)propyl]-3-prop-2-ynylguanidine

C16H23N3O2 — CID 111679730

IUPAC1-ethyl-2-[2-(3-methoxyphenoxy)propyl]-3-prop-2-ynylguanidine
SMILESC#CCN/C(=N/CC(C)Oc1cccc(OC)c1)NCC
InChIInChI=1S/C16H23N3O2/c1-5-10-18-16(17-6-2)19-12-13(3)21-15-9-7-8-14(11-15)20-4/h1,7-9,11,13H,6,10,12H2,2-4H3,(H2,17,18,19)
InChIKeyXCSMRPCXIIBICH-UHFFFAOYSA-N
MW289.38 g/mol
LogP1.65
Rot. Bonds7

About 1-ethyl-2-[2-(3-methoxyphenoxy)propyl]-3-prop-2-ynylguanidine

1-ethyl-2-[2-(3-methoxyphenoxy)propyl]-3-prop-2-ynylguanidine (PubChem CID 111679730) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 1-ethyl-2-[2-(3-methoxyphenoxy)propyl]-3-prop-2-ynylguanidine.

Molecular Properties

Compound Name1-ethyl-2-[2-(3-methoxyphenoxy)propyl]-3-prop-2-ynylguanidine
PubChem CID111679730
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name1-ethyl-2-[2-(3-methoxyphenoxy)propyl]-3-prop-2-ynylguanidine
SMILESC#CCN/C(=N/CC(C)Oc1cccc(OC)c1)NCC
InChIInChI=1S/C16H23N3O2/c1-5-10-18-16(17-6-2)19-12-13(3)21-15-9-7-8-14(11-15)20-4/h1,7-9,11,13H,6,10,12H2,2-4H3,(H2,17,18,19)
InChIKeyXCSMRPCXIIBICH-UHFFFAOYSA-N
XLogP1.65
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-3-(2-ethylsulfonylethyl)-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111680005
1-ethyl-3-[2-(2-methoxyethoxy)ethyl]-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111679715
1-ethyl-3-[2-(3-methoxyphenoxy)propyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 111502014
1-[3-(dimethylamino)propyl]-3-ethyl-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111679407
methyl 5-[[N-ethyl-N'-[2-(3-methoxyphenoxy)propyl]carbamimidoyl]amino]pentanoate
CID 111679894
N-[2-[[N-ethyl-N'-[2-(3-methoxyphenoxy)propyl]carbamimidoyl]amino]ethyl]benzamide
CID 111679264
1-(4-ethoxybutyl)-3-ethyl-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111679743
1-ethyl-3-[4-(2-methoxyethoxy)butyl]-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111679403
N-[2-[[N-ethyl-N'-[2-(3-methoxyphenoxy)propyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111679711
1-ethyl-2-[2-(3-methoxyphenoxy)propyl]-3-(3-morpholin-4-ylpropyl)guanidine
CID 111494306
1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111679993
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111679271

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(3-methoxyphenoxy)propyl]-3-prop-2-ynylguanidine?
The IUPAC name of 1-ethyl-2-[2-(3-methoxyphenoxy)propyl]-3-prop-2-ynylguanidine (CID 111679730) is 1-ethyl-2-[2-(3-methoxyphenoxy)propyl]-3-prop-2-ynylguanidine.
What is the SMILES notation for 1-ethyl-2-[2-(3-methoxyphenoxy)propyl]-3-prop-2-ynylguanidine?
The canonical SMILES for 1-ethyl-2-[2-(3-methoxyphenoxy)propyl]-3-prop-2-ynylguanidine is C#CCN/C(=N/CC(C)Oc1cccc(OC)c1)NCC.
What is the InChIKey of 1-ethyl-2-[2-(3-methoxyphenoxy)propyl]-3-prop-2-ynylguanidine?
The InChIKey is XCSMRPCXIIBICH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-5-10-18-16(17-6-2)19-12-13(3)21-15-9-7-8-14(11-15)20-4/h1,7-9,11,13H,6,10,12H2,2-4H3,(H2,17,18,19).
What are the key properties of 1-ethyl-2-[2-(3-methoxyphenoxy)propyl]-3-prop-2-ynylguanidine?
1-ethyl-2-[2-(3-methoxyphenoxy)propyl]-3-prop-2-ynylguanidine has a molecular weight of 289.38 g/mol, XLogP of 1.65, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(3-methoxyphenoxy)propyl]-3-prop-2-ynylguanidine is sourced from PubChem (CID 111679730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).