2-[[4-(ethoxymethyl)phenyl]methyl]-1-[(2-ethoxyphenyl)methyl]-3-ethylguanidine

C22H31N3O2 — CID 111881893

IUPAC2-[[4-(ethoxymethyl)phenyl]methyl]-1-[(2-ethoxyphenyl)methyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1ccc(COCC)cc1)NCc1ccccc1OCC
InChIInChI=1S/C22H31N3O2/c1-4-23-22(25-16-20-9-7-8-10-21(20)27-6-3)24-15-18-11-13-19(14-12-18)17-26-5-2/h7-14H,4-6,15-17H2,1-3H3,(H2,23,24,25)
InChIKeyPXCKECLOATXJQT-UHFFFAOYSA-N
MW369.51 g/mol
LogP3.88
Rot. Bonds10

About 2-[[4-(ethoxymethyl)phenyl]methyl]-1-[(2-ethoxyphenyl)methyl]-3-ethylguanidine

2-[[4-(ethoxymethyl)phenyl]methyl]-1-[(2-ethoxyphenyl)methyl]-3-ethylguanidine (PubChem CID 111881893) has the molecular formula C22H31N3O2 and a molecular weight of 369.51 g/mol. Its IUPAC name is 2-[[4-(ethoxymethyl)phenyl]methyl]-1-[(2-ethoxyphenyl)methyl]-3-ethylguanidine.

Molecular Properties

Compound Name2-[[4-(ethoxymethyl)phenyl]methyl]-1-[(2-ethoxyphenyl)methyl]-3-ethylguanidine
PubChem CID111881893
Molecular FormulaC22H31N3O2
Molecular Weight369.51 g/mol
Exact Mass369.24
IUPAC Name2-[[4-(ethoxymethyl)phenyl]methyl]-1-[(2-ethoxyphenyl)methyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1ccc(COCC)cc1)NCc1ccccc1OCC
InChIInChI=1S/C22H31N3O2/c1-4-23-22(25-16-20-9-7-8-10-21(20)27-6-3)24-15-18-11-13-19(14-12-18)17-26-5-2/h7-14H,4-6,15-17H2,1-3H3,(H2,23,24,25)
InChIKeyPXCKECLOATXJQT-UHFFFAOYSA-N
XLogP3.88
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 53.88
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-[[2-(difluoromethoxy)phenyl]methyl]-2-[[4-(ethoxymethyl)phenyl]methyl]-3-ethylguanidine;hydroiodide
CID 111866353
2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[[2-(methoxymethyl)phenyl]methyl]guanidine
CID 111881421
2-(1,3-benzodioxol-5-ylmethyl)-1-[(2-ethoxyphenyl)methyl]-3-ethylguanidine
CID 111844417
2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[(2-fluorophenyl)methyl]guanidine
CID 111264785
2-[(4-ethoxy-3-fluorophenyl)methyl]-1-ethyl-3-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111833274
1,3-diethyl-2-[[4-(phenylmethoxymethyl)phenyl]methyl]guanidine
CID 110925501
1-ethyl-3-[(2-methoxyphenyl)methyl]-2-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111216364
2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[(2-fluorophenyl)methyl]guanidine;hydroiodide
CID 111264784
1-[(2-ethoxyphenyl)methyl]-3-ethyl-2-[(3-nitrophenyl)methyl]guanidine
CID 111880721
2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-ethyl-3-[(2-ethylphenyl)methyl]guanidine;hydroiodide
CID 111988010
2-[[4-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-[2-(4-fluorophenyl)ethyl]guanidine
CID 111229063
2-[(2-ethoxyphenyl)methyl]-1-(3-ethoxypropyl)-3-ethylguanidine
CID 111222241

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(ethoxymethyl)phenyl]methyl]-1-[(2-ethoxyphenyl)methyl]-3-ethylguanidine?
The IUPAC name of 2-[[4-(ethoxymethyl)phenyl]methyl]-1-[(2-ethoxyphenyl)methyl]-3-ethylguanidine (CID 111881893) is 2-[[4-(ethoxymethyl)phenyl]methyl]-1-[(2-ethoxyphenyl)methyl]-3-ethylguanidine.
What is the SMILES notation for 2-[[4-(ethoxymethyl)phenyl]methyl]-1-[(2-ethoxyphenyl)methyl]-3-ethylguanidine?
The canonical SMILES for 2-[[4-(ethoxymethyl)phenyl]methyl]-1-[(2-ethoxyphenyl)methyl]-3-ethylguanidine is CCN/C(=N\Cc1ccc(COCC)cc1)NCc1ccccc1OCC.
What is the InChIKey of 2-[[4-(ethoxymethyl)phenyl]methyl]-1-[(2-ethoxyphenyl)methyl]-3-ethylguanidine?
The InChIKey is PXCKECLOATXJQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O2/c1-4-23-22(25-16-20-9-7-8-10-21(20)27-6-3)24-15-18-11-13-19(14-12-18)17-26-5-2/h7-14H,4-6,15-17H2,1-3H3,(H2,23,24,25).
What are the key properties of 2-[[4-(ethoxymethyl)phenyl]methyl]-1-[(2-ethoxyphenyl)methyl]-3-ethylguanidine?
2-[[4-(ethoxymethyl)phenyl]methyl]-1-[(2-ethoxyphenyl)methyl]-3-ethylguanidine has a molecular weight of 369.51 g/mol, XLogP of 3.88, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(ethoxymethyl)phenyl]methyl]-1-[(2-ethoxyphenyl)methyl]-3-ethylguanidine is sourced from PubChem (CID 111881893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).