1-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide

C19H36F3IN4O2 — CID 111003228

IUPAC1-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(N2CCOCC2)CCCCC1)NCCCOCC(F)(F)F.I
InChIInChI=1S/C19H35F3N4O2.HI/c1-2-23-17(24-9-6-12-28-16-19(20,21)22)25-15-18(7-4-3-5-8-18)26-10-13-27-14-11-26;/h2-16H2,1H3,(H2,23,24,25);1H
InChIKeyGCEUWTPKBKSNJQ-UHFFFAOYSA-N
MW536.42 g/mol
LogP3.16
Rot. Bonds9

About 1-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide

1-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide (PubChem CID 111003228) has the molecular formula C19H36F3IN4O2 and a molecular weight of 536.42 g/mol. Its IUPAC name is 1-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
PubChem CID111003228
Molecular FormulaC19H36F3IN4O2
Molecular Weight536.42 g/mol
Exact Mass536.18
IUPAC Name1-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(N2CCOCC2)CCCCC1)NCCCOCC(F)(F)F.I
InChIInChI=1S/C19H35F3N4O2.HI/c1-2-23-17(24-9-6-12-28-16-19(20,21)22)25-15-18(7-4-3-5-8-18)26-10-13-27-14-11-26;/h2-16H2,1H3,(H2,23,24,25);1H
InChIKeyGCEUWTPKBKSNJQ-UHFFFAOYSA-N
XLogP3.16
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.42
LogP ≤ 53.16
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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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide (CID 111003228) is 1-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide is CCN/C(=N\CC1(N2CCOCC2)CCCCC1)NCCCOCC(F)(F)F.I.
What is the InChIKey of 1-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide?
The InChIKey is GCEUWTPKBKSNJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35F3N4O2.HI/c1-2-23-17(24-9-6-12-28-16-19(20,21)22)25-15-18(7-4-3-5-8-18)26-10-13-27-14-11-26;/h2-16H2,1H3,(H2,23,24,25);1H.
What are the key properties of 1-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide?
1-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide has a molecular weight of 536.42 g/mol, XLogP of 3.16, 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-morpholin-4-ylcyclohexyl)methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111003228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).