2-[2-[cyclopropyl(methyl)amino]propyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide

C17H34IN5O — CID 111147229

IUPAC2-[2-[cyclopropyl(methyl)amino]propyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)N(C)C1CC1)NCCCN1CCCC1=O.I
InChIInChI=1S/C17H33N5O.HI/c1-4-18-17(20-13-14(2)21(3)15-8-9-15)19-10-6-12-22-11-5-7-16(22)23;/h14-15H,4-13H2,1-3H3,(H2,18,19,20);1H
InChIKeyLTNVCKYPIQNOIY-UHFFFAOYSA-N
MW451.40 g/mol
LogP1.65
Rot. Bonds9

About 2-[2-[cyclopropyl(methyl)amino]propyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide

2-[2-[cyclopropyl(methyl)amino]propyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111147229) has the molecular formula C17H34IN5O and a molecular weight of 451.40 g/mol. Its IUPAC name is 2-[2-[cyclopropyl(methyl)amino]propyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-[cyclopropyl(methyl)amino]propyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
PubChem CID111147229
Molecular FormulaC17H34IN5O
Molecular Weight451.40 g/mol
Exact Mass451.18
IUPAC Name2-[2-[cyclopropyl(methyl)amino]propyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)N(C)C1CC1)NCCCN1CCCC1=O.I
InChIInChI=1S/C17H33N5O.HI/c1-4-18-17(20-13-14(2)21(3)15-8-9-15)19-10-6-12-22-11-5-7-16(22)23;/h14-15H,4-13H2,1-3H3,(H2,18,19,20);1H
InChIKeyLTNVCKYPIQNOIY-UHFFFAOYSA-N
XLogP1.65
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.40
LogP ≤ 51.65
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-(2-methylpropyl)-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 111179205
2-[2-(azepan-1-yl)-3-methylbutyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111147954
1-ethyl-2-(2-methyl-3-pyrrolidin-1-ylpropyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111148026
2-[2-[cyclopropyl(methyl)amino]propyl]-1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111388026
1-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111146899
1-ethyl-2-(3-methyl-2-phenylbutyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111147598
1-ethyl-2-[(4-methylcyclohexyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111146447
2-[2-[cyclopropyl(methyl)amino]propyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine
CID 110972703
1-ethyl-3-[4-[methyl(propan-2-yl)amino]butyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111147713
2-[2-[cyclopropyl(methyl)amino]propyl]-1-ethyl-3-pentylguanidine
CID 111129457
2-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111147260
1-ethyl-3-(3-methylbutyl)-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 110978181

Frequently Asked Questions

What is the IUPAC name of 2-[2-[cyclopropyl(methyl)amino]propyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 2-[2-[cyclopropyl(methyl)amino]propyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide (CID 111147229) is 2-[2-[cyclopropyl(methyl)amino]propyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[2-[cyclopropyl(methyl)amino]propyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 2-[2-[cyclopropyl(methyl)amino]propyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide is CCN/C(=N\CC(C)N(C)C1CC1)NCCCN1CCCC1=O.I.
What is the InChIKey of 2-[2-[cyclopropyl(methyl)amino]propyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide?
The InChIKey is LTNVCKYPIQNOIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N5O.HI/c1-4-18-17(20-13-14(2)21(3)15-8-9-15)19-10-6-12-22-11-5-7-16(22)23;/h14-15H,4-13H2,1-3H3,(H2,18,19,20);1H.
What are the key properties of 2-[2-[cyclopropyl(methyl)amino]propyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide?
2-[2-[cyclopropyl(methyl)amino]propyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 451.40 g/mol, XLogP of 1.65, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[cyclopropyl(methyl)amino]propyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111147229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).