1-ethyl-3-(2-piperidin-1-ylethyl)-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide

C18H38IN5 — CID 111415532

IUPAC1-ethyl-3-(2-piperidin-1-ylethyl)-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
SMILESCCCN1CCC(C/N=C(\NCC)NCCN2CCCCC2)C1.I
InChIInChI=1S/C18H37N5.HI/c1-3-10-23-13-8-17(16-23)15-21-18(19-4-2)20-9-14-22-11-6-5-7-12-22;/h17H,3-16H2,1-2H3,(H2,19,20,21);1H
InChIKeyUTBSAEPXCQKTST-UHFFFAOYSA-N
MW451.44 g/mol
LogP2.38
Rot. Bonds8

About 1-ethyl-3-(2-piperidin-1-ylethyl)-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide

1-ethyl-3-(2-piperidin-1-ylethyl)-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111415532) has the molecular formula C18H38IN5 and a molecular weight of 451.44 g/mol. Its IUPAC name is 1-ethyl-3-(2-piperidin-1-ylethyl)-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(2-piperidin-1-ylethyl)-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
PubChem CID111415532
Molecular FormulaC18H38IN5
Molecular Weight451.44 g/mol
Exact Mass451.22
IUPAC Name1-ethyl-3-(2-piperidin-1-ylethyl)-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
SMILESCCCN1CCC(C/N=C(\NCC)NCCN2CCCCC2)C1.I
InChIInChI=1S/C18H37N5.HI/c1-3-10-23-13-8-17(16-23)15-21-18(19-4-2)20-9-14-22-11-6-5-7-12-22;/h17H,3-16H2,1-2H3,(H2,19,20,21);1H
InChIKeyUTBSAEPXCQKTST-UHFFFAOYSA-N
XLogP2.38
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.44
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-2-[(1-methylpyrrolidin-3-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111416078
2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-ethyl-3-(2-piperidin-1-ylethyl)guanidine
CID 111416081
1,3-diethyl-2-[(1-propylpiperidin-4-yl)methyl]guanidine
CID 110917818
1-ethyl-3-(2-morpholin-4-ylethyl)-2-[(1-propylpiperidin-4-yl)methyl]guanidine
CID 111188083
2-methyl-1-(2-piperidin-1-ylethyl)-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111417008
1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine
CID 111147436
1-[2-(2-chlorophenyl)ethyl]-3-ethyl-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111882758
1-ethyl-2-[(1-ethylpiperidin-3-yl)methyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111188328
1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111415245
1-butyl-3-ethyl-2-[(1-ethylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111151529
1-ethyl-3-hexyl-2-[(1-propylpiperidin-4-yl)methyl]guanidine
CID 111160757
1-ethyl-3-(2-phenylethyl)-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine
CID 111135529

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-piperidin-1-ylethyl)-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(2-piperidin-1-ylethyl)-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide (CID 111415532) is 1-ethyl-3-(2-piperidin-1-ylethyl)-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(2-piperidin-1-ylethyl)-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(2-piperidin-1-ylethyl)-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide is CCCN1CCC(C/N=C(\NCC)NCCN2CCCCC2)C1.I.
What is the InChIKey of 1-ethyl-3-(2-piperidin-1-ylethyl)-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is UTBSAEPXCQKTST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37N5.HI/c1-3-10-23-13-8-17(16-23)15-21-18(19-4-2)20-9-14-22-11-6-5-7-12-22;/h17H,3-16H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 1-ethyl-3-(2-piperidin-1-ylethyl)-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?
1-ethyl-3-(2-piperidin-1-ylethyl)-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 451.44 g/mol, XLogP of 2.38, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-piperidin-1-ylethyl)-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111415532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).