1-ethyl-2-[3-(4-methoxyphenyl)butyl]-3-(1-methoxypropan-2-yl)guanidine

C18H31N3O2 — CID 111773924

IUPAC1-ethyl-2-[3-(4-methoxyphenyl)butyl]-3-(1-methoxypropan-2-yl)guanidine
SMILESCCN/C(=N\CCC(C)c1ccc(OC)cc1)NC(C)COC
InChIInChI=1S/C18H31N3O2/c1-6-19-18(21-15(3)13-22-4)20-12-11-14(2)16-7-9-17(23-5)10-8-16/h7-10,14-15H,6,11-13H2,1-5H3,(H2,19,20,21)
InChIKeyFPACTAXACORAQP-UHFFFAOYSA-N
MW321.47 g/mol
LogP2.78
Rot. Bonds9

About 1-ethyl-2-[3-(4-methoxyphenyl)butyl]-3-(1-methoxypropan-2-yl)guanidine

1-ethyl-2-[3-(4-methoxyphenyl)butyl]-3-(1-methoxypropan-2-yl)guanidine (PubChem CID 111773924) has the molecular formula C18H31N3O2 and a molecular weight of 321.47 g/mol. Its IUPAC name is 1-ethyl-2-[3-(4-methoxyphenyl)butyl]-3-(1-methoxypropan-2-yl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[3-(4-methoxyphenyl)butyl]-3-(1-methoxypropan-2-yl)guanidine
PubChem CID111773924
Molecular FormulaC18H31N3O2
Molecular Weight321.47 g/mol
Exact Mass321.24
IUPAC Name1-ethyl-2-[3-(4-methoxyphenyl)butyl]-3-(1-methoxypropan-2-yl)guanidine
SMILESCCN/C(=N\CCC(C)c1ccc(OC)cc1)NC(C)COC
InChIInChI=1S/C18H31N3O2/c1-6-19-18(21-15(3)13-22-4)20-12-11-14(2)16-7-9-17(23-5)10-8-16/h7-10,14-15H,6,11-13H2,1-5H3,(H2,19,20,21)
InChIKeyFPACTAXACORAQP-UHFFFAOYSA-N
XLogP2.78
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 52.78
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'}

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Related Compounds

1-ethyl-2-[3-(4-methoxyphenyl)butyl]-3-propan-2-ylguanidine
CID 111772018
1-ethyl-3-(2-methoxyethyl)-2-[3-(4-methoxyphenyl)butyl]guanidine
CID 111641230
1-ethyl-3-(2-ethylsulfonylethyl)-2-[3-(4-methoxyphenyl)butyl]guanidine
CID 111641824
methyl 3-[[N-ethyl-N'-[3-(4-methoxyphenyl)butyl]carbamimidoyl]amino]propanoate
CID 111641564
1-ethyl-3-[3-(4-methoxyphenyl)butyl]-2-(3-methoxypropyl)guanidine;hydroiodide
CID 111641223
1-ethyl-3-(1-methoxypropan-2-yl)-2-(2-phenylpropyl)guanidine
CID 111236665
1-ethyl-2-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111782969
1-ethyl-2-[2-(4-ethylphenyl)ethyl]-3-(1-methoxypropan-2-yl)guanidine
CID 111783040
2-[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
CID 111236908
1-ethyl-2-[3-(3-methoxyphenyl)propyl]-3-(1-methoxypropan-2-yl)guanidine
CID 111237125
1-ethyl-2-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]-3-(1-methoxypropan-2-yl)guanidine
CID 111967239
1-ethyl-2-[3-(4-methoxyphenoxy)propyl]-3-propan-2-ylguanidine;hydroiodide
CID 111127351

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[3-(4-methoxyphenyl)butyl]-3-(1-methoxypropan-2-yl)guanidine?
The IUPAC name of 1-ethyl-2-[3-(4-methoxyphenyl)butyl]-3-(1-methoxypropan-2-yl)guanidine (CID 111773924) is 1-ethyl-2-[3-(4-methoxyphenyl)butyl]-3-(1-methoxypropan-2-yl)guanidine.
What is the SMILES notation for 1-ethyl-2-[3-(4-methoxyphenyl)butyl]-3-(1-methoxypropan-2-yl)guanidine?
The canonical SMILES for 1-ethyl-2-[3-(4-methoxyphenyl)butyl]-3-(1-methoxypropan-2-yl)guanidine is CCN/C(=N\CCC(C)c1ccc(OC)cc1)NC(C)COC.
What is the InChIKey of 1-ethyl-2-[3-(4-methoxyphenyl)butyl]-3-(1-methoxypropan-2-yl)guanidine?
The InChIKey is FPACTAXACORAQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O2/c1-6-19-18(21-15(3)13-22-4)20-12-11-14(2)16-7-9-17(23-5)10-8-16/h7-10,14-15H,6,11-13H2,1-5H3,(H2,19,20,21).
What are the key properties of 1-ethyl-2-[3-(4-methoxyphenyl)butyl]-3-(1-methoxypropan-2-yl)guanidine?
1-ethyl-2-[3-(4-methoxyphenyl)butyl]-3-(1-methoxypropan-2-yl)guanidine has a molecular weight of 321.47 g/mol, XLogP of 2.78, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[3-(4-methoxyphenyl)butyl]-3-(1-methoxypropan-2-yl)guanidine is sourced from PubChem (CID 111773924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).