2-(3-anilinopropyl)-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide

C21H37IN4O2 — CID 111644667

IUPAC2-(3-anilinopropyl)-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCNc1ccccc1)NCCCOCC1CCOCC1.I
InChIInChI=1S/C21H36N4O2.HI/c1-2-22-21(24-13-6-12-23-20-8-4-3-5-9-20)25-14-7-15-27-18-19-10-16-26-17-11-19;/h3-5,8-9,19,23H,2,6-7,10-18H2,1H3,(H2,22,24,25);1H
InChIKeyOIQQMNARCCCJDD-UHFFFAOYSA-N
MW504.46 g/mol
LogP3.49
Rot. Bonds12

About 2-(3-anilinopropyl)-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide

2-(3-anilinopropyl)-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide (PubChem CID 111644667) has the molecular formula C21H37IN4O2 and a molecular weight of 504.46 g/mol. Its IUPAC name is 2-(3-anilinopropyl)-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-(3-anilinopropyl)-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
PubChem CID111644667
Molecular FormulaC21H37IN4O2
Molecular Weight504.46 g/mol
Exact Mass504.20
IUPAC Name2-(3-anilinopropyl)-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCNc1ccccc1)NCCCOCC1CCOCC1.I
InChIInChI=1S/C21H36N4O2.HI/c1-2-22-21(24-13-6-12-23-20-8-4-3-5-9-20)25-14-7-15-27-18-19-10-16-26-17-11-19;/h3-5,8-9,19,23H,2,6-7,10-18H2,1H3,(H2,22,24,25);1H
InChIKeyOIQQMNARCCCJDD-UHFFFAOYSA-N
XLogP3.49
TPSA66.91 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.46
LogP ≤ 53.49
H-Bond Donors ≤ 53
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

2-[[ethylamino-[3-(oxan-4-ylmethoxy)propylamino]methylidene]amino]-N-phenylacetamide;hydroiodide
CID 111643811
1-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine
CID 111643030
1-ethyl-2-[(2-fluorophenyl)methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643897
2-(2-anilino-3-methylbutyl)-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111643396
1-ethyl-2-[3-(N-ethylanilino)propyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111646773
1-ethyl-2-[3-(1H-indol-3-yl)propyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111983640
2-[3-(1,3-benzothiazol-2-yl)propyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643895
1-ethyl-3-[2-(3-fluorophenoxy)ethyl]-2-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111643522
1-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111646771
1-ethyl-3-(2-methoxyethyl)-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643487
1-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111642556
1-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111988330

Frequently Asked Questions

What is the IUPAC name of 2-(3-anilinopropyl)-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 2-(3-anilinopropyl)-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide (CID 111644667) is 2-(3-anilinopropyl)-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 2-(3-anilinopropyl)-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 2-(3-anilinopropyl)-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide is CCN/C(=N\CCCNc1ccccc1)NCCCOCC1CCOCC1.I.
What is the InChIKey of 2-(3-anilinopropyl)-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?
The InChIKey is OIQQMNARCCCJDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O2.HI/c1-2-22-21(24-13-6-12-23-20-8-4-3-5-9-20)25-14-7-15-27-18-19-10-16-26-17-11-19;/h3-5,8-9,19,23H,2,6-7,10-18H2,1H3,(H2,22,24,25);1H.
What are the key properties of 2-(3-anilinopropyl)-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?
2-(3-anilinopropyl)-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide has a molecular weight of 504.46 g/mol, XLogP of 3.49, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-anilinopropyl)-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111644667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).