1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine

C18H38N4O — CID 111716986

IUPAC1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine
SMILESCCCN1CCC(CN/C(=N/C)NCCC(OCC)C(C)C)C1
InChIInChI=1S/C18H38N4O/c1-6-11-22-12-9-16(14-22)13-21-18(19-5)20-10-8-17(15(3)4)23-7-2/h15-17H,6-14H2,1-5H3,(H2,19,20,21)
InChIKeyLWJKAFRYXKXFAA-UHFFFAOYSA-N
MW326.53 g/mol
LogP2.33
Rot. Bonds10

About 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine

1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine (PubChem CID 111716986) has the molecular formula C18H38N4O and a molecular weight of 326.53 g/mol. Its IUPAC name is 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine
PubChem CID111716986
Molecular FormulaC18H38N4O
Molecular Weight326.53 g/mol
Exact Mass326.30
IUPAC Name1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine
SMILESCCCN1CCC(CN/C(=N/C)NCCC(OCC)C(C)C)C1
InChIInChI=1S/C18H38N4O/c1-6-11-22-12-9-16(14-22)13-21-18(19-5)20-10-8-17(15(3)4)23-7-2/h15-17H,6-14H2,1-5H3,(H2,19,20,21)
InChIKeyLWJKAFRYXKXFAA-UHFFFAOYSA-N
XLogP2.33
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.53
LogP ≤ 52.33
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-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(1-propylpiperidin-4-yl)methyl]guanidine
CID 111717456
1-(3-ethoxy-4-methylpentyl)-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 111717283
1-hexyl-2-methyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111161818
2-methyl-1-(2-piperidin-1-ylethyl)-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111417008
1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine
CID 111709581
1-(3-cyclopentylpropyl)-2-methyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111947200
1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide
CID 111718091
2-methyl-1-(5-methylhexan-2-yl)-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111203587
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine
CID 111170893
1-[(3R)-3-ethoxy-4-methylpentyl]-3-ethyl-2-methylguanidine
CID 97220766
1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[(1-ethylpyrrolidin-3-yl)methyl]guanidine
CID 111718390
1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine
CID 111718484

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine?
The IUPAC name of 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine (CID 111716986) is 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine.
What is the SMILES notation for 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine?
The canonical SMILES for 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine is CCCN1CCC(CN/C(=N/C)NCCC(OCC)C(C)C)C1.
What is the InChIKey of 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine?
The InChIKey is LWJKAFRYXKXFAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38N4O/c1-6-11-22-12-9-16(14-22)13-21-18(19-5)20-10-8-17(15(3)4)23-7-2/h15-17H,6-14H2,1-5H3,(H2,19,20,21).
What are the key properties of 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine?
1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine has a molecular weight of 326.53 g/mol, XLogP of 2.33, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine is sourced from PubChem (CID 111716986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).