1-(3-ethoxypropyl)-2-methyl-3-[[2-(3-methylbutoxy)phenyl]methyl]guanidine

C19H33N3O2 — CID 111222465

IUPAC1-(3-ethoxypropyl)-2-methyl-3-[[2-(3-methylbutoxy)phenyl]methyl]guanidine
SMILESCCOCCCN/C(=N\C)NCc1ccccc1OCCC(C)C
InChIInChI=1S/C19H33N3O2/c1-5-23-13-8-12-21-19(20-4)22-15-17-9-6-7-10-18(17)24-14-11-16(2)3/h6-7,9-10,16H,5,8,11-15H2,1-4H3,(H2,20,21,22)
InChIKeyQODRUUQELDSKTR-UHFFFAOYSA-N
MW335.49 g/mol
LogP3.20
Rot. Bonds11

About 1-(3-ethoxypropyl)-2-methyl-3-[[2-(3-methylbutoxy)phenyl]methyl]guanidine

1-(3-ethoxypropyl)-2-methyl-3-[[2-(3-methylbutoxy)phenyl]methyl]guanidine (PubChem CID 111222465) has the molecular formula C19H33N3O2 and a molecular weight of 335.49 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-2-methyl-3-[[2-(3-methylbutoxy)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-(3-ethoxypropyl)-2-methyl-3-[[2-(3-methylbutoxy)phenyl]methyl]guanidine
PubChem CID111222465
Molecular FormulaC19H33N3O2
Molecular Weight335.49 g/mol
Exact Mass335.26
IUPAC Name1-(3-ethoxypropyl)-2-methyl-3-[[2-(3-methylbutoxy)phenyl]methyl]guanidine
SMILESCCOCCCN/C(=N\C)NCc1ccccc1OCCC(C)C
InChIInChI=1S/C19H33N3O2/c1-5-23-13-8-12-21-19(20-4)22-15-17-9-6-7-10-18(17)24-14-11-16(2)3/h6-7,9-10,16H,5,8,11-15H2,1-4H3,(H2,20,21,22)
InChIKeyQODRUUQELDSKTR-UHFFFAOYSA-N
XLogP3.20
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.49
LogP ≤ 53.20
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-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[[2-(3-methylbutoxy)phenyl]methyl]guanidine;hydroiodide
CID 111406772
1-(3-ethoxypropyl)-2-[[2-(3-methylbutoxy)phenyl]methyl]guanidine
CID 111090247
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
CID 111577774
1-(3-ethoxypropyl)-2-methyl-3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine;hydroiodide
CID 111222244
1-(3-ethoxypropyl)-2-methyl-3-[3-(2-methylphenoxy)propyl]guanidine;hydroiodide
CID 111782631
1-(4-ethoxybutyl)-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111848436
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(4-methylpentyl)guanidine
CID 111865004
1-(3-ethoxypropyl)-2-methyl-3-[2-(2-phenylphenoxy)ethyl]guanidine
CID 111221827
2-methyl-1-[[2-(3-methylbutoxy)phenyl]methyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111614536
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 111577189
1-(3-ethoxypropyl)-2-methyl-3-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111222302
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-pentylguanidine;hydroiodide
CID 111128254

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxypropyl)-2-methyl-3-[[2-(3-methylbutoxy)phenyl]methyl]guanidine?
The IUPAC name of 1-(3-ethoxypropyl)-2-methyl-3-[[2-(3-methylbutoxy)phenyl]methyl]guanidine (CID 111222465) is 1-(3-ethoxypropyl)-2-methyl-3-[[2-(3-methylbutoxy)phenyl]methyl]guanidine.
What is the SMILES notation for 1-(3-ethoxypropyl)-2-methyl-3-[[2-(3-methylbutoxy)phenyl]methyl]guanidine?
The canonical SMILES for 1-(3-ethoxypropyl)-2-methyl-3-[[2-(3-methylbutoxy)phenyl]methyl]guanidine is CCOCCCN/C(=N\C)NCc1ccccc1OCCC(C)C.
What is the InChIKey of 1-(3-ethoxypropyl)-2-methyl-3-[[2-(3-methylbutoxy)phenyl]methyl]guanidine?
The InChIKey is QODRUUQELDSKTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N3O2/c1-5-23-13-8-12-21-19(20-4)22-15-17-9-6-7-10-18(17)24-14-11-16(2)3/h6-7,9-10,16H,5,8,11-15H2,1-4H3,(H2,20,21,22).
What are the key properties of 1-(3-ethoxypropyl)-2-methyl-3-[[2-(3-methylbutoxy)phenyl]methyl]guanidine?
1-(3-ethoxypropyl)-2-methyl-3-[[2-(3-methylbutoxy)phenyl]methyl]guanidine has a molecular weight of 335.49 g/mol, XLogP of 3.20, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxypropyl)-2-methyl-3-[[2-(3-methylbutoxy)phenyl]methyl]guanidine is sourced from PubChem (CID 111222465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).