2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]guanidine

C23H44N6O2 — CID 111098603

IUPAC2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]guanidine
SMILESCCN1CCCC1C/N=C(\N)NCCCCCC(=O)N1CCN(C(=O)CC(C)C)CC1
InChIInChI=1S/C23H44N6O2/c1-4-27-12-8-9-20(27)18-26-23(24)25-11-7-5-6-10-21(30)28-13-15-29(16-14-28)22(31)17-19(2)3/h19-20H,4-18H2,1-3H3,(H3,24,25,26)
InChIKeyJDADULJXRZXHLT-UHFFFAOYSA-N
MW436.65 g/mol
LogP1.65
Rot. Bonds11

About 2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]guanidine

2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]guanidine (PubChem CID 111098603) has the molecular formula C23H44N6O2 and a molecular weight of 436.65 g/mol. Its IUPAC name is 2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]guanidine.

Molecular Properties

Compound Name2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]guanidine
PubChem CID111098603
Molecular FormulaC23H44N6O2
Molecular Weight436.65 g/mol
Exact Mass436.35
IUPAC Name2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]guanidine
SMILESCCN1CCCC1C/N=C(\N)NCCCCCC(=O)N1CCN(C(=O)CC(C)C)CC1
InChIInChI=1S/C23H44N6O2/c1-4-27-12-8-9-20(27)18-26-23(24)25-11-7-5-6-10-21(30)28-13-15-29(16-14-28)22(31)17-19(2)3/h19-20H,4-18H2,1-3H3,(H3,24,25,26)
InChIKeyJDADULJXRZXHLT-UHFFFAOYSA-N
XLogP1.65
TPSA94.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.65
LogP ≤ 51.65
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

ethyl 7-[[N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]heptanoate;hydroiodide
CID 111072946
1-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-2-propylguanidine
CID 111098563
1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111810744
2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111095916
2-[(1-ethylpyrrolidin-2-yl)methyl]-1-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111816489
2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[4-(2-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 111060114
2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[3-(oxan-4-yloxy)propyl]guanidine
CID 111819480
2-[(1-ethylpyrrolidin-2-yl)methyl]-1-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111063441
N-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]piperidine-4-carboxamide;hydrochloride
CID 119316230
1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111099190
3-amino-N-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]propanamide;hydrochloride
CID 119316226
1-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111057554

Frequently Asked Questions

What is the IUPAC name of 2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]guanidine?
The IUPAC name of 2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]guanidine (CID 111098603) is 2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]guanidine.
What is the SMILES notation for 2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]guanidine?
The canonical SMILES for 2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]guanidine is CCN1CCCC1C/N=C(\N)NCCCCCC(=O)N1CCN(C(=O)CC(C)C)CC1.
What is the InChIKey of 2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]guanidine?
The InChIKey is JDADULJXRZXHLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44N6O2/c1-4-27-12-8-9-20(27)18-26-23(24)25-11-7-5-6-10-21(30)28-13-15-29(16-14-28)22(31)17-19(2)3/h19-20H,4-18H2,1-3H3,(H3,24,25,26).
What are the key properties of 2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]guanidine?
2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]guanidine has a molecular weight of 436.65 g/mol, XLogP of 1.65, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]guanidine is sourced from PubChem (CID 111098603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).