2-benzyl-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide

C17H29IN4 — CID 110953737

IUPAC2-benzyl-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1)NCC1CCCN1CC.I
InChIInChI=1S/C17H28N4.HI/c1-3-18-17(19-13-15-9-6-5-7-10-15)20-14-16-11-8-12-21(16)4-2;/h5-7,9-10,16H,3-4,8,11-14H2,1-2H3,(H2,18,19,20);1H
InChIKeyATYDUBHCPBWOGC-UHFFFAOYSA-N
MW416.35 g/mol
LogP2.84
Rot. Bonds6

About 2-benzyl-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide

2-benzyl-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide (PubChem CID 110953737) has the molecular formula C17H29IN4 and a molecular weight of 416.35 g/mol. Its IUPAC name is 2-benzyl-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-benzyl-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
PubChem CID110953737
Molecular FormulaC17H29IN4
Molecular Weight416.35 g/mol
Exact Mass416.14
IUPAC Name2-benzyl-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1)NCC1CCCN1CC.I
InChIInChI=1S/C17H28N4.HI/c1-3-18-17(19-13-15-9-6-5-7-10-15)20-14-16-11-8-12-21(16)4-2;/h5-7,9-10,16H,3-4,8,11-14H2,1-2H3,(H2,18,19,20);1H
InChIKeyATYDUBHCPBWOGC-UHFFFAOYSA-N
XLogP2.84
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.35
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide
CID 111260796
2-[(4-bromophenyl)methyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111749913
1-[(1-benzylpyrrolidin-2-yl)methyl]-2-[(4-cyanophenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111583731
1-ethyl-2-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111261238
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine
CID 111262021
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine
CID 111261315
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(3-nitrophenyl)methyl]guanidine
CID 111262357
1-ethyl-3-[(1-ethylpiperidin-2-yl)methyl]-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide
CID 111764658
2-(1-benzofuran-2-ylmethyl)-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111261600
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111262543
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-(2-phenoxypropyl)guanidine;hydroiodide
CID 111788322
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-(1H-indol-2-ylmethyl)guanidine;hydroiodide
CID 111260908

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-benzyl-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide (CID 110953737) is 2-benzyl-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-benzyl-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-benzyl-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1)NCC1CCCN1CC.I.
What is the InChIKey of 2-benzyl-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is ATYDUBHCPBWOGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4.HI/c1-3-18-17(19-13-15-9-6-5-7-10-15)20-14-16-11-8-12-21(16)4-2;/h5-7,9-10,16H,3-4,8,11-14H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of 2-benzyl-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide?
2-benzyl-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 416.35 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 110953737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).