2-[(1-benzylpiperidin-2-yl)methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine

C23H37N5O — CID 111146685

IUPAC2-[(1-benzylpiperidin-2-yl)methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
SMILESCCN/C(=N\CC1CCCCN1Cc1ccccc1)NCCCN1CCCC1=O
InChIInChI=1S/C23H37N5O/c1-2-24-23(25-14-9-17-27-16-8-13-22(27)29)26-18-21-12-6-7-15-28(21)19-20-10-4-3-5-11-20/h3-5,10-11,21H,2,6-9,12-19H2,1H3,(H2,24,25,26)
InChIKeyNOFWKRPIRVUHME-UHFFFAOYSA-N
MW399.58 g/mol
LogP2.61
Rot. Bonds9

About 2-[(1-benzylpiperidin-2-yl)methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine

2-[(1-benzylpiperidin-2-yl)methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine (PubChem CID 111146685) has the molecular formula C23H37N5O and a molecular weight of 399.58 g/mol. Its IUPAC name is 2-[(1-benzylpiperidin-2-yl)methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine.

Molecular Properties

Compound Name2-[(1-benzylpiperidin-2-yl)methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
PubChem CID111146685
Molecular FormulaC23H37N5O
Molecular Weight399.58 g/mol
Exact Mass399.30
IUPAC Name2-[(1-benzylpiperidin-2-yl)methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
SMILESCCN/C(=N\CC1CCCCN1Cc1ccccc1)NCCCN1CCCC1=O
InChIInChI=1S/C23H37N5O/c1-2-24-23(25-14-9-17-27-16-8-13-22(27)29)26-18-21-12-6-7-15-28(21)19-20-10-4-3-5-11-20/h3-5,10-11,21H,2,6-9,12-19H2,1H3,(H2,24,25,26)
InChIKeyNOFWKRPIRVUHME-UHFFFAOYSA-N
XLogP2.61
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.58
LogP ≤ 52.61
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-ethyl-2-[(1-ethylpiperidin-2-yl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 111766396
2-[(1-benzylpyrrolidin-2-yl)methyl]-1-ethyl-3-(2-hydroxyethyl)guanidine
CID 111985241
2-[(1-benzylpyrrolidin-2-yl)methyl]-1-(4-ethoxybutyl)-3-ethylguanidine
CID 111583708
1-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]-3-(3-phenylpropyl)guanidine
CID 111146773
2-[(1-benzylpyrrolidin-2-yl)methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111986358
methyl 5-[[N'-[(1-benzylpyrrolidin-2-yl)methyl]-N-ethylcarbamimidoyl]amino]pentanoate;hydroiodide
CID 111583883
1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-[(1-benzylpyrrolidin-2-yl)methyl]-3-ethylguanidine;hydroiodide
CID 111583719
2-[(1-benzylpyrrolidin-2-yl)methyl]-1-ethyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide
CID 111583771
1-ethyl-2-(2-methyl-2-phenylpropyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111147373
2-[(1-benzylpyrrolidin-2-yl)methyl]-1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethylguanidine
CID 111583996
1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111147729
1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]-2-[(2-phenylcyclopropyl)methyl]guanidine
CID 111558551

Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzylpiperidin-2-yl)methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine?
The IUPAC name of 2-[(1-benzylpiperidin-2-yl)methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine (CID 111146685) is 2-[(1-benzylpiperidin-2-yl)methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine.
What is the SMILES notation for 2-[(1-benzylpiperidin-2-yl)methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine?
The canonical SMILES for 2-[(1-benzylpiperidin-2-yl)methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine is CCN/C(=N\CC1CCCCN1Cc1ccccc1)NCCCN1CCCC1=O.
What is the InChIKey of 2-[(1-benzylpiperidin-2-yl)methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine?
The InChIKey is NOFWKRPIRVUHME-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N5O/c1-2-24-23(25-14-9-17-27-16-8-13-22(27)29)26-18-21-12-6-7-15-28(21)19-20-10-4-3-5-11-20/h3-5,10-11,21H,2,6-9,12-19H2,1H3,(H2,24,25,26).
What are the key properties of 2-[(1-benzylpiperidin-2-yl)methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine?
2-[(1-benzylpiperidin-2-yl)methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine has a molecular weight of 399.58 g/mol, XLogP of 2.61, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-benzylpiperidin-2-yl)methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine is sourced from PubChem (CID 111146685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).