1-ethyl-3-(3-methoxypropyl)-2-[[2-(phenoxymethyl)phenyl]methyl]guanidine

C21H29N3O2 — CID 110975691

IUPAC1-ethyl-3-(3-methoxypropyl)-2-[[2-(phenoxymethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1COc1ccccc1)NCCCOC
InChIInChI=1S/C21H29N3O2/c1-3-22-21(23-14-9-15-25-2)24-16-18-10-7-8-11-19(18)17-26-20-12-5-4-6-13-20/h4-8,10-13H,3,9,14-17H2,1-2H3,(H2,22,23,24)
InChIKeyNRGHQKUTTMDUAC-UHFFFAOYSA-N
MW355.48 g/mol
LogP3.36
Rot. Bonds10

About 1-ethyl-3-(3-methoxypropyl)-2-[[2-(phenoxymethyl)phenyl]methyl]guanidine

1-ethyl-3-(3-methoxypropyl)-2-[[2-(phenoxymethyl)phenyl]methyl]guanidine (PubChem CID 110975691) has the molecular formula C21H29N3O2 and a molecular weight of 355.48 g/mol. Its IUPAC name is 1-ethyl-3-(3-methoxypropyl)-2-[[2-(phenoxymethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(3-methoxypropyl)-2-[[2-(phenoxymethyl)phenyl]methyl]guanidine
PubChem CID110975691
Molecular FormulaC21H29N3O2
Molecular Weight355.48 g/mol
Exact Mass355.23
IUPAC Name1-ethyl-3-(3-methoxypropyl)-2-[[2-(phenoxymethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1COc1ccccc1)NCCCOC
InChIInChI=1S/C21H29N3O2/c1-3-22-21(23-14-9-15-25-2)24-16-18-10-7-8-11-19(18)17-26-20-12-5-4-6-13-20/h4-8,10-13H,3,9,14-17H2,1-2H3,(H2,22,23,24)
InChIKeyNRGHQKUTTMDUAC-UHFFFAOYSA-N
XLogP3.36
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 53.36
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-3-[3-(2-methoxyethoxy)propyl]-2-[[4-(phenoxymethyl)phenyl]methyl]guanidine
CID 111404953
1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine
CID 111404069
1-butyl-3-ethyl-2-[[2-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111151831
1-ethyl-2-[(2-ethylphenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111636394
2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-(5-methoxypentyl)guanidine
CID 111881403
1-ethyl-3-hexyl-2-[[2-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111161924
1-ethyl-2-[(2-nitrophenyl)methyl]-3-(3-phenoxypropyl)guanidine
CID 111417801
2-[(2-chlorophenyl)methyl]-1-ethyl-3-(5-methoxypentyl)guanidine
CID 111174534
1-ethyl-3-(5-methoxypentyl)-2-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111360950
1-(3-ethoxypropyl)-3-ethyl-2-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111224826
1-ethyl-3-(3-methoxypropyl)-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 110975941
2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine
CID 111652602

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-methoxypropyl)-2-[[2-(phenoxymethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-(3-methoxypropyl)-2-[[2-(phenoxymethyl)phenyl]methyl]guanidine (CID 110975691) is 1-ethyl-3-(3-methoxypropyl)-2-[[2-(phenoxymethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(3-methoxypropyl)-2-[[2-(phenoxymethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-(3-methoxypropyl)-2-[[2-(phenoxymethyl)phenyl]methyl]guanidine is CCN/C(=N\Cc1ccccc1COc1ccccc1)NCCCOC.
What is the InChIKey of 1-ethyl-3-(3-methoxypropyl)-2-[[2-(phenoxymethyl)phenyl]methyl]guanidine?
The InChIKey is NRGHQKUTTMDUAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2/c1-3-22-21(23-14-9-15-25-2)24-16-18-10-7-8-11-19(18)17-26-20-12-5-4-6-13-20/h4-8,10-13H,3,9,14-17H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-ethyl-3-(3-methoxypropyl)-2-[[2-(phenoxymethyl)phenyl]methyl]guanidine?
1-ethyl-3-(3-methoxypropyl)-2-[[2-(phenoxymethyl)phenyl]methyl]guanidine has a molecular weight of 355.48 g/mol, XLogP of 3.36, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(3-methoxypropyl)-2-[[2-(phenoxymethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 110975691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).