1-ethyl-2-[(1-methylpyrrolidin-2-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide

C17H35IN4O2 — CID 111409828

IUPAC1-ethyl-2-[(1-methylpyrrolidin-2-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCCN1C)NCCCOCC1CCCO1.I
InChIInChI=1S/C17H34N4O2.HI/c1-3-18-17(20-13-15-7-4-10-21(15)2)19-9-6-11-22-14-16-8-5-12-23-16;/h15-16H,3-14H2,1-2H3,(H2,18,19,20);1H
InChIKeyTXMCHNOVVUWGHG-UHFFFAOYSA-N
MW454.40 g/mol
LogP1.84
Rot. Bonds9

About 1-ethyl-2-[(1-methylpyrrolidin-2-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide

1-ethyl-2-[(1-methylpyrrolidin-2-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide (PubChem CID 111409828) has the molecular formula C17H35IN4O2 and a molecular weight of 454.40 g/mol. Its IUPAC name is 1-ethyl-2-[(1-methylpyrrolidin-2-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(1-methylpyrrolidin-2-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
PubChem CID111409828
Molecular FormulaC17H35IN4O2
Molecular Weight454.40 g/mol
Exact Mass454.18
IUPAC Name1-ethyl-2-[(1-methylpyrrolidin-2-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCCN1C)NCCCOCC1CCCO1.I
InChIInChI=1S/C17H34N4O2.HI/c1-3-18-17(20-13-15-7-4-10-21(15)2)19-9-6-11-22-14-16-8-5-12-23-16;/h15-16H,3-14H2,1-2H3,(H2,18,19,20);1H
InChIKeyTXMCHNOVVUWGHG-UHFFFAOYSA-N
XLogP1.84
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.40
LogP ≤ 51.84
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-[(4-methylmorpholin-2-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111409292
1-ethyl-3-(3-methoxypropyl)-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine
CID 110976863
1-ethyl-2-[(1-ethylpiperidin-3-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111408874
1-(3-ethoxypropyl)-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111222112
1-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]-3-(3-pyrrolidin-1-ylpropyl)guanidine
CID 111409361
1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111567924
1-(3-cyclopentyloxypropyl)-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111408958
1-ethyl-2-[(1-methylpyrrolidin-2-yl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110973048
1-ethyl-3-hexyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111161880
1-ethyl-3-[4-(2-methoxyethoxy)butyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111408966
1-ethyl-2-(2-methyl-3-pyrrolidin-1-ylpropyl)-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111407767
1-(2-ethoxyethyl)-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111407644

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(1-methylpyrrolidin-2-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(1-methylpyrrolidin-2-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide (CID 111409828) is 1-ethyl-2-[(1-methylpyrrolidin-2-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(1-methylpyrrolidin-2-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(1-methylpyrrolidin-2-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide is CCN/C(=N\CC1CCCN1C)NCCCOCC1CCCO1.I.
What is the InChIKey of 1-ethyl-2-[(1-methylpyrrolidin-2-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?
The InChIKey is TXMCHNOVVUWGHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N4O2.HI/c1-3-18-17(20-13-15-7-4-10-21(15)2)19-9-6-11-22-14-16-8-5-12-23-16;/h15-16H,3-14H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of 1-ethyl-2-[(1-methylpyrrolidin-2-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?
1-ethyl-2-[(1-methylpyrrolidin-2-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide has a molecular weight of 454.40 g/mol, XLogP of 1.84, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(1-methylpyrrolidin-2-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111409828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).