2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine

C24H41N3O4 — CID 111643112

IUPAC2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
SMILESCCN/C(=N\Cc1cccc(COCCOCC)c1)NCCCOCC1CCOCC1
InChIInChI=1S/C24H41N3O4/c1-3-25-24(26-11-6-12-30-19-21-9-13-29-14-10-21)27-18-22-7-5-8-23(17-22)20-31-16-15-28-4-2/h5,7-8,17,21H,3-4,6,9-16,18-20H2,1-2H3,(H2,25,26,27)
InChIKeyPWYQCYMNCJDCTA-UHFFFAOYSA-N
MW435.61 g/mol
LogP3.13
Rot. Bonds15

About 2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine

2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine (PubChem CID 111643112) has the molecular formula C24H41N3O4 and a molecular weight of 435.61 g/mol. Its IUPAC name is 2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine.

Molecular Properties

Compound Name2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
PubChem CID111643112
Molecular FormulaC24H41N3O4
Molecular Weight435.61 g/mol
Exact Mass435.31
IUPAC Name2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
SMILESCCN/C(=N\Cc1cccc(COCCOCC)c1)NCCCOCC1CCOCC1
InChIInChI=1S/C24H41N3O4/c1-3-25-24(26-11-6-12-30-19-21-9-13-29-14-10-21)27-18-22-7-5-8-23(17-22)20-31-16-15-28-4-2/h5,7-8,17,21H,3-4,6,9-16,18-20H2,1-2H3,(H2,25,26,27)
InChIKeyPWYQCYMNCJDCTA-UHFFFAOYSA-N
XLogP3.13
TPSA73.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.61
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-2-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643113
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine
CID 111392169
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111393138
2-[(3-ethoxyphenyl)methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111647418
1-ethyl-2-[[3-(2-methylpropoxy)phenyl]methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111644325
1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111643990
2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111642721
2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643865
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111648106
1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine
CID 111768835
1-ethyl-2-[(4-methylphenyl)methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643073
1-[3-(cyclopropylmethoxy)propyl]-2-[[4-(ethoxymethyl)phenyl]methyl]-3-ethylguanidine
CID 111391017

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine?
The IUPAC name of 2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine (CID 111643112) is 2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine.
What is the SMILES notation for 2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine?
The canonical SMILES for 2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine is CCN/C(=N\Cc1cccc(COCCOCC)c1)NCCCOCC1CCOCC1.
What is the InChIKey of 2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine?
The InChIKey is PWYQCYMNCJDCTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41N3O4/c1-3-25-24(26-11-6-12-30-19-21-9-13-29-14-10-21)27-18-22-7-5-8-23(17-22)20-31-16-15-28-4-2/h5,7-8,17,21H,3-4,6,9-16,18-20H2,1-2H3,(H2,25,26,27).
What are the key properties of 2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine?
2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine has a molecular weight of 435.61 g/mol, XLogP of 3.13, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine is sourced from PubChem (CID 111643112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).