2-[2-(4-chlorophenoxy)propyl]-1-ethyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine;hydroiodide

C18H30ClIN4O2 — CID 111680557

IUPAC2-[2-(4-chlorophenoxy)propyl]-1-ethyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)Oc1ccc(Cl)cc1)NCC1CN(C)CCO1.I
InChIInChI=1S/C18H29ClN4O2.HI/c1-4-20-18(22-12-17-13-23(3)9-10-24-17)21-11-14(2)25-16-7-5-15(19)6-8-16;/h5-8,14,17H,4,9-13H2,1-3H3,(H2,20,21,22);1H
InChIKeyVFQDIYGJISNTLZ-UHFFFAOYSA-N
MW496.82 g/mol
LogP2.61
Rot. Bonds7

About 2-[2-(4-chlorophenoxy)propyl]-1-ethyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine;hydroiodide

2-[2-(4-chlorophenoxy)propyl]-1-ethyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111680557) has the molecular formula C18H30ClIN4O2 and a molecular weight of 496.82 g/mol. Its IUPAC name is 2-[2-(4-chlorophenoxy)propyl]-1-ethyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(4-chlorophenoxy)propyl]-1-ethyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine;hydroiodide
PubChem CID111680557
Molecular FormulaC18H30ClIN4O2
Molecular Weight496.82 g/mol
Exact Mass496.11
IUPAC Name2-[2-(4-chlorophenoxy)propyl]-1-ethyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)Oc1ccc(Cl)cc1)NCC1CN(C)CCO1.I
InChIInChI=1S/C18H29ClN4O2.HI/c1-4-20-18(22-12-17-13-23(3)9-10-24-17)21-11-14(2)25-16-7-5-15(19)6-8-16;/h5-8,14,17H,4,9-13H2,1-3H3,(H2,20,21,22);1H
InChIKeyVFQDIYGJISNTLZ-UHFFFAOYSA-N
XLogP2.61
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.82
LogP ≤ 52.61
H-Bond Donors ≤ 52
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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Related Compounds

2-[2-(4-chlorophenoxy)propyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
CID 111510678
1-ethyl-3-[(4-methylmorpholin-2-yl)methyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 111181186
2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine
CID 109492313
2-[2-(4-chlorophenoxy)propyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111511915
2-[2-(4-chlorophenoxy)propyl]-1-[(1,1-dioxothiolan-3-yl)methyl]-3-ethylguanidine;hydroiodide
CID 111680239
2-[2-(4-chlorophenoxy)propyl]-1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111680873
1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111497295
2-[2-(4-chlorophenoxy)propyl]-1-ethyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide
CID 111680719
1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-[(1-methylpiperidin-4-yl)methyl]guanidine
CID 111677844
1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-[(4-methylmorpholin-2-yl)methyl]guanidine
CID 111931790
2-[2-(4-chlorophenoxy)propyl]-1-ethyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine
CID 111680720
1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[(4-methylmorpholin-2-yl)methyl]guanidine
CID 111715276

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenoxy)propyl]-1-ethyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-[2-(4-chlorophenoxy)propyl]-1-ethyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine;hydroiodide (CID 111680557) is 2-[2-(4-chlorophenoxy)propyl]-1-ethyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(4-chlorophenoxy)propyl]-1-ethyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-[2-(4-chlorophenoxy)propyl]-1-ethyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine;hydroiodide is CCN/C(=N\CC(C)Oc1ccc(Cl)cc1)NCC1CN(C)CCO1.I.
What is the InChIKey of 2-[2-(4-chlorophenoxy)propyl]-1-ethyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is VFQDIYGJISNTLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29ClN4O2.HI/c1-4-20-18(22-12-17-13-23(3)9-10-24-17)21-11-14(2)25-16-7-5-15(19)6-8-16;/h5-8,14,17H,4,9-13H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 2-[2-(4-chlorophenoxy)propyl]-1-ethyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine;hydroiodide?
2-[2-(4-chlorophenoxy)propyl]-1-ethyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 496.82 g/mol, XLogP of 2.61, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenoxy)propyl]-1-ethyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111680557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).