1-(4-ethoxybutyl)-3-[(3-methoxy-4-propoxyphenyl)methyl]-2-methylguanidine

C19H33N3O3 — CID 111944307

IUPAC1-(4-ethoxybutyl)-3-[(3-methoxy-4-propoxyphenyl)methyl]-2-methylguanidine
SMILESCCCOc1ccc(CN/C(=N/C)NCCCCOCC)cc1OC
InChIInChI=1S/C19H33N3O3/c1-5-12-25-17-10-9-16(14-18(17)23-4)15-22-19(20-3)21-11-7-8-13-24-6-2/h9-10,14H,5-8,11-13,15H2,1-4H3,(H2,20,21,22)
InChIKeyFOBRXPKZWWNHMK-UHFFFAOYSA-N
MW351.49 g/mol
LogP2.97
Rot. Bonds12

About 1-(4-ethoxybutyl)-3-[(3-methoxy-4-propoxyphenyl)methyl]-2-methylguanidine

1-(4-ethoxybutyl)-3-[(3-methoxy-4-propoxyphenyl)methyl]-2-methylguanidine (PubChem CID 111944307) has the molecular formula C19H33N3O3 and a molecular weight of 351.49 g/mol. Its IUPAC name is 1-(4-ethoxybutyl)-3-[(3-methoxy-4-propoxyphenyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(4-ethoxybutyl)-3-[(3-methoxy-4-propoxyphenyl)methyl]-2-methylguanidine
PubChem CID111944307
Molecular FormulaC19H33N3O3
Molecular Weight351.49 g/mol
Exact Mass351.25
IUPAC Name1-(4-ethoxybutyl)-3-[(3-methoxy-4-propoxyphenyl)methyl]-2-methylguanidine
SMILESCCCOc1ccc(CN/C(=N/C)NCCCCOCC)cc1OC
InChIInChI=1S/C19H33N3O3/c1-5-12-25-17-10-9-16(14-18(17)23-4)15-22-19(20-3)21-11-7-8-13-24-6-2/h9-10,14H,5-8,11-13,15H2,1-4H3,(H2,20,21,22)
InChIKeyFOBRXPKZWWNHMK-UHFFFAOYSA-N
XLogP2.97
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(4-ethoxybutyl)-3-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111944228
1-(4-ethoxybutyl)-3-[(4-methoxy-3-methylphenyl)methyl]-2-methylguanidine
CID 111945451
1-(3-ethoxypropyl)-3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylguanidine
CID 111222779
1-butyl-3-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methylguanidine
CID 111152158
1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-hexyl-2-methylguanidine;hydroiodide
CID 111162090
1-benzyl-3-[(3-methoxy-4-propoxyphenyl)methyl]-2-methylguanidine
CID 110952136
1-[(3-methoxy-4-propoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109472791
1-(3-ethoxypropyl)-3-[(3-fluoro-4-methoxyphenyl)methyl]-2-methylguanidine
CID 111222577
1-[(4-fluorophenyl)methyl]-3-[(3-methoxy-4-propoxyphenyl)methyl]-2-methylguanidine
CID 111232993
1-(2-ethoxyethyl)-3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111896732
1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111787315
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-(4-phenoxybutyl)guanidine;hydroiodide
CID 111200613

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxybutyl)-3-[(3-methoxy-4-propoxyphenyl)methyl]-2-methylguanidine?
The IUPAC name of 1-(4-ethoxybutyl)-3-[(3-methoxy-4-propoxyphenyl)methyl]-2-methylguanidine (CID 111944307) is 1-(4-ethoxybutyl)-3-[(3-methoxy-4-propoxyphenyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-(4-ethoxybutyl)-3-[(3-methoxy-4-propoxyphenyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-(4-ethoxybutyl)-3-[(3-methoxy-4-propoxyphenyl)methyl]-2-methylguanidine is CCCOc1ccc(CN/C(=N/C)NCCCCOCC)cc1OC.
What is the InChIKey of 1-(4-ethoxybutyl)-3-[(3-methoxy-4-propoxyphenyl)methyl]-2-methylguanidine?
The InChIKey is FOBRXPKZWWNHMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N3O3/c1-5-12-25-17-10-9-16(14-18(17)23-4)15-22-19(20-3)21-11-7-8-13-24-6-2/h9-10,14H,5-8,11-13,15H2,1-4H3,(H2,20,21,22).
What are the key properties of 1-(4-ethoxybutyl)-3-[(3-methoxy-4-propoxyphenyl)methyl]-2-methylguanidine?
1-(4-ethoxybutyl)-3-[(3-methoxy-4-propoxyphenyl)methyl]-2-methylguanidine has a molecular weight of 351.49 g/mol, XLogP of 2.97, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxybutyl)-3-[(3-methoxy-4-propoxyphenyl)methyl]-2-methylguanidine is sourced from PubChem (CID 111944307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).