2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[4-(4-methylphenoxy)butyl]guanidine

C19H32N4O — CID 111060809

IUPAC2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[4-(4-methylphenoxy)butyl]guanidine
SMILESCCN1CCCC1C/N=C(\N)NCCCCOc1ccc(C)cc1
InChIInChI=1S/C19H32N4O/c1-3-23-13-6-7-17(23)15-22-19(20)21-12-4-5-14-24-18-10-8-16(2)9-11-18/h8-11,17H,3-7,12-15H2,1-2H3,(H3,20,21,22)
InChIKeyGTCDGAXCUAFSAM-UHFFFAOYSA-N
MW332.49 g/mol
LogP2.54
Rot. Bonds9

About 2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[4-(4-methylphenoxy)butyl]guanidine

2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[4-(4-methylphenoxy)butyl]guanidine (PubChem CID 111060809) has the molecular formula C19H32N4O and a molecular weight of 332.49 g/mol. Its IUPAC name is 2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[4-(4-methylphenoxy)butyl]guanidine.

Molecular Properties

Compound Name2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[4-(4-methylphenoxy)butyl]guanidine
PubChem CID111060809
Molecular FormulaC19H32N4O
Molecular Weight332.49 g/mol
Exact Mass332.26
IUPAC Name2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[4-(4-methylphenoxy)butyl]guanidine
SMILESCCN1CCCC1C/N=C(\N)NCCCCOc1ccc(C)cc1
InChIInChI=1S/C19H32N4O/c1-3-23-13-6-7-17(23)15-22-19(20)21-12-4-5-14-24-18-10-8-16(2)9-11-18/h8-11,17H,3-7,12-15H2,1-2H3,(H3,20,21,22)
InChIKeyGTCDGAXCUAFSAM-UHFFFAOYSA-N
XLogP2.54
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.49
LogP ≤ 52.54
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-[2-(4-butoxyphenyl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111049741
1-[2-(3,5-dimethylphenoxy)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111078550
2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[3-(3-methoxyphenoxy)propyl]guanidine
CID 111816964
ethyl 7-[[N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]heptanoate;hydroiodide
CID 111072946
2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[3-(4-hydroxyphenyl)propyl]guanidine;hydroiodide
CID 111816065
2-[(1-ethylpyrrolidin-2-yl)methyl]-1-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111816489
2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide
CID 111043801
2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[3-(oxan-4-yloxy)propyl]guanidine
CID 111819480
1-[2-(4-ethylphenyl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111802716
2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[3-(4-fluorophenyl)sulfanylpropyl]guanidine;hydroiodide
CID 111027883
2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[4-(2-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 111060114
1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(4-methoxyphenoxy)ethyl]guanidine
CID 111260535

Frequently Asked Questions

What is the IUPAC name of 2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[4-(4-methylphenoxy)butyl]guanidine?
The IUPAC name of 2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[4-(4-methylphenoxy)butyl]guanidine (CID 111060809) is 2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[4-(4-methylphenoxy)butyl]guanidine.
What is the SMILES notation for 2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[4-(4-methylphenoxy)butyl]guanidine?
The canonical SMILES for 2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[4-(4-methylphenoxy)butyl]guanidine is CCN1CCCC1C/N=C(\N)NCCCCOc1ccc(C)cc1.
What is the InChIKey of 2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[4-(4-methylphenoxy)butyl]guanidine?
The InChIKey is GTCDGAXCUAFSAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O/c1-3-23-13-6-7-17(23)15-22-19(20)21-12-4-5-14-24-18-10-8-16(2)9-11-18/h8-11,17H,3-7,12-15H2,1-2H3,(H3,20,21,22).
What are the key properties of 2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[4-(4-methylphenoxy)butyl]guanidine?
2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[4-(4-methylphenoxy)butyl]guanidine has a molecular weight of 332.49 g/mol, XLogP of 2.54, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[4-(4-methylphenoxy)butyl]guanidine is sourced from PubChem (CID 111060809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).