1-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide

C17H35IN4O2 — CID 111018176

IUPAC1-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
SMILESCCCN1CCC(N/C(=N/CC2(O)CCOCC2)NCC)CC1.I
InChIInChI=1S/C17H34N4O2.HI/c1-3-9-21-10-5-15(6-11-21)20-16(18-4-2)19-14-17(22)7-12-23-13-8-17;/h15,22H,3-14H2,1-2H3,(H2,18,19,20);1H
InChIKeyXNOAFBOMJCWEGF-UHFFFAOYSA-N
MW454.40 g/mol
LogP1.58
Rot. Bonds6

About 1-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide

1-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide (PubChem CID 111018176) has the molecular formula C17H35IN4O2 and a molecular weight of 454.40 g/mol. Its IUPAC name is 1-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
PubChem CID111018176
Molecular FormulaC17H35IN4O2
Molecular Weight454.40 g/mol
Exact Mass454.18
IUPAC Name1-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
SMILESCCCN1CCC(N/C(=N/CC2(O)CCOCC2)NCC)CC1.I
InChIInChI=1S/C17H34N4O2.HI/c1-3-9-21-10-5-15(6-11-21)20-16(18-4-2)19-14-17(22)7-12-23-13-8-17;/h15,22H,3-14H2,1-2H3,(H2,18,19,20);1H
InChIKeyXNOAFBOMJCWEGF-UHFFFAOYSA-N
XLogP1.58
TPSA69.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.40
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide (CID 111018176) is 1-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide is CCCN1CCC(N/C(=N/CC2(O)CCOCC2)NCC)CC1.I.
What is the InChIKey of 1-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
The InChIKey is XNOAFBOMJCWEGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N4O2.HI/c1-3-9-21-10-5-15(6-11-21)20-16(18-4-2)19-14-17(22)7-12-23-13-8-17;/h15,22H,3-14H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of 1-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
1-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide has a molecular weight of 454.40 g/mol, XLogP of 1.58, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide is sourced from PubChem (CID 111018176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).