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

C24H41IN4O2 — CID 111408188

IUPAC1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]-2-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCN(CCc2ccccc2)C1)NCCCOCC1CCCO1.I
InChIInChI=1S/C24H40N4O2.HI/c1-2-25-24(26-13-7-16-29-20-23-10-6-17-30-23)27-18-22-12-15-28(19-22)14-11-21-8-4-3-5-9-21;/h3-5,8-9,22-23H,2,6-7,10-20H2,1H3,(H2,25,26,27);1H
InChIKeyWHYSUMANNLMQNN-UHFFFAOYSA-N
MW544.52 g/mol
LogP3.31
Rot. Bonds12

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

1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]-2-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide (PubChem CID 111408188) has the molecular formula C24H41IN4O2 and a molecular weight of 544.52 g/mol. Its IUPAC name is 1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]-2-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]-2-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
PubChem CID111408188
Molecular FormulaC24H41IN4O2
Molecular Weight544.52 g/mol
Exact Mass544.23
IUPAC Name1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]-2-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCN(CCc2ccccc2)C1)NCCCOCC1CCCO1.I
InChIInChI=1S/C24H40N4O2.HI/c1-2-25-24(26-13-7-16-29-20-23-10-6-17-30-23)27-18-22-12-15-28(19-22)14-11-21-8-4-3-5-9-21;/h3-5,8-9,22-23H,2,6-7,10-20H2,1H3,(H2,25,26,27);1H
InChIKeyWHYSUMANNLMQNN-UHFFFAOYSA-N
XLogP3.31
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.52
LogP ≤ 53.31
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-[3-(oxolan-2-ylmethoxy)propyl]-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide
CID 111409332
1-ethyl-2-[(1-ethylpiperidin-3-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111408874
1-ethyl-3-(3-phenylpropyl)-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111198721
1-ethyl-2-[(4-methylmorpholin-2-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111409292
1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine
CID 111966887
1-ethyl-3-(2-phenylethyl)-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine
CID 111135529
1-ethyl-2-(oxolan-2-ylmethyl)-3-(3-phenylpropyl)guanidine
CID 111137405
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111354618
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[2-(oxolan-2-ylmethoxy)ethyl]guanidine
CID 111548891
1-ethyl-3-(4-hydroxycyclohexyl)-2-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111190685
1-ethyl-2-[(1-methylpyrrolidin-2-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111409828
1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]-2-(3-phenoxypropyl)guanidine
CID 111409407

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]-2-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]-2-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide (CID 111408188) is 1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]-2-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]-2-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]-2-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide is CCN/C(=N\CC1CCN(CCc2ccccc2)C1)NCCCOCC1CCCO1.I.
What is the InChIKey of 1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]-2-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide?
The InChIKey is WHYSUMANNLMQNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N4O2.HI/c1-2-25-24(26-13-7-16-29-20-23-10-6-17-30-23)27-18-22-12-15-28(19-22)14-11-21-8-4-3-5-9-21;/h3-5,8-9,22-23H,2,6-7,10-20H2,1H3,(H2,25,26,27);1H.
What are the key properties of 1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]-2-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide?
1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]-2-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide has a molecular weight of 544.52 g/mol, XLogP of 3.31, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]-2-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111408188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).