1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine

C20H31N5O — CID 111810744

IUPAC1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
SMILESCCN1CCCC1C/N=C(\N)NCCCC(=O)N1Cc2ccccc2C1
InChIInChI=1S/C20H31N5O/c1-2-24-12-6-9-18(24)13-23-20(21)22-11-5-10-19(26)25-14-16-7-3-4-8-17(16)15-25/h3-4,7-8,18H,2,5-6,9-15H2,1H3,(H3,21,22,23)
InChIKeyMYFRIRBMSOKJQG-UHFFFAOYSA-N
MW357.50 g/mol
LogP1.70
Rot. Bonds7

About 1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine

1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine (PubChem CID 111810744) has the molecular formula C20H31N5O and a molecular weight of 357.50 g/mol. Its IUPAC name is 1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
PubChem CID111810744
Molecular FormulaC20H31N5O
Molecular Weight357.50 g/mol
Exact Mass357.25
IUPAC Name1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
SMILESCCN1CCCC1C/N=C(\N)NCCCC(=O)N1Cc2ccccc2C1
InChIInChI=1S/C20H31N5O/c1-2-24-12-6-9-18(24)13-23-20(21)22-11-5-10-19(26)25-14-16-7-3-4-8-17(16)15-25/h3-4,7-8,18H,2,5-6,9-15H2,1H3,(H3,21,22,23)
InChIKeyMYFRIRBMSOKJQG-UHFFFAOYSA-N
XLogP1.70
TPSA73.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 51.70
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-[benzyl(methyl)amino]propyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111035045
2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]guanidine
CID 111098603
N-[2-[[N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]ethyl]-2-fluorobenzamide
CID 111075697
ethyl 7-[[N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]heptanoate;hydroiodide
CID 111072946
2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111095916
N-[3-[[N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide
CID 111094419
1-[2-(benzenesulfonamido)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111043928
2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-hexylguanidine;hydroiodide
CID 111810799
1-[3-(4-benzylpiperazin-1-yl)propyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111059152
2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[3-(4-hydroxyphenyl)propyl]guanidine;hydroiodide
CID 111816065
1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-(2-methylprop-2-enyl)guanidine
CID 111558937
2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]guanidine;hydroiodide
CID 111088806

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine?
The IUPAC name of 1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine (CID 111810744) is 1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine.
What is the SMILES notation for 1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine?
The canonical SMILES for 1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine is CCN1CCCC1C/N=C(\N)NCCCC(=O)N1Cc2ccccc2C1.
What is the InChIKey of 1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine?
The InChIKey is MYFRIRBMSOKJQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O/c1-2-24-12-6-9-18(24)13-23-20(21)22-11-5-10-19(26)25-14-16-7-3-4-8-17(16)15-25/h3-4,7-8,18H,2,5-6,9-15H2,1H3,(H3,21,22,23).
What are the key properties of 1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine?
1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine has a molecular weight of 357.50 g/mol, XLogP of 1.70, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine is sourced from PubChem (CID 111810744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).