1-[[4-(ethoxymethyl)phenyl]methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine

C21H29N3O2 — CID 111277693

IUPAC1-[[4-(ethoxymethyl)phenyl]methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine
SMILESCCOCc1ccc(CN/C(=N/C)NCCOc2ccc(C)cc2)cc1
InChIInChI=1S/C21H29N3O2/c1-4-25-16-19-9-7-18(8-10-19)15-24-21(22-3)23-13-14-26-20-11-5-17(2)6-12-20/h5-12H,4,13-16H2,1-3H3,(H2,22,23,24)
InChIKeyCKQILPRBIUAWHP-UHFFFAOYSA-N
MW355.48 g/mol
LogP3.28
Rot. Bonds9

About 1-[[4-(ethoxymethyl)phenyl]methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine

1-[[4-(ethoxymethyl)phenyl]methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine (PubChem CID 111277693) has the molecular formula C21H29N3O2 and a molecular weight of 355.48 g/mol. Its IUPAC name is 1-[[4-(ethoxymethyl)phenyl]methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine.

Molecular Properties

Compound Name1-[[4-(ethoxymethyl)phenyl]methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine
PubChem CID111277693
Molecular FormulaC21H29N3O2
Molecular Weight355.48 g/mol
Exact Mass355.23
IUPAC Name1-[[4-(ethoxymethyl)phenyl]methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine
SMILESCCOCc1ccc(CN/C(=N/C)NCCOc2ccc(C)cc2)cc1
InChIInChI=1S/C21H29N3O2/c1-4-25-16-19-9-7-18(8-10-19)15-24-21(22-3)23-13-14-26-20-11-5-17(2)6-12-20/h5-12H,4,13-16H2,1-3H3,(H2,22,23,24)
InChIKeyCKQILPRBIUAWHP-UHFFFAOYSA-N
XLogP3.28
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 53.28
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-(2-ethoxyethyl)-2-methyl-3-[(4-phenylmethoxyphenyl)methyl]guanidine
CID 111895989
1-(3-ethoxypropyl)-2-methyl-3-[3-(4-methylphenoxy)propyl]guanidine
CID 111223381
1-(4-ethoxybutyl)-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine
CID 111276879
1-(2-ethoxyethyl)-2-methyl-3-[[4-(phenoxymethyl)phenyl]methyl]guanidine
CID 111896601
2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[(4-nitrophenyl)methyl]guanidine
CID 111277595
2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111277062
N-methyl-4-[[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111276392
N-[4-[[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]methyl]phenyl]butanamide
CID 111277431
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[4-(4-methylphenoxy)butyl]guanidine;hydroiodide
CID 111182561
1-butyl-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111149459
1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111499478
1-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111276756

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(ethoxymethyl)phenyl]methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine?
The IUPAC name of 1-[[4-(ethoxymethyl)phenyl]methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine (CID 111277693) is 1-[[4-(ethoxymethyl)phenyl]methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine.
What is the SMILES notation for 1-[[4-(ethoxymethyl)phenyl]methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine?
The canonical SMILES for 1-[[4-(ethoxymethyl)phenyl]methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine is CCOCc1ccc(CN/C(=N/C)NCCOc2ccc(C)cc2)cc1.
What is the InChIKey of 1-[[4-(ethoxymethyl)phenyl]methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine?
The InChIKey is CKQILPRBIUAWHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2/c1-4-25-16-19-9-7-18(8-10-19)15-24-21(22-3)23-13-14-26-20-11-5-17(2)6-12-20/h5-12H,4,13-16H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-[[4-(ethoxymethyl)phenyl]methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine?
1-[[4-(ethoxymethyl)phenyl]methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine has a molecular weight of 355.48 g/mol, XLogP of 3.28, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(ethoxymethyl)phenyl]methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine is sourced from PubChem (CID 111277693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).