2-[2-(3-methylphenoxy)butyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide

C19H33IN4O2 — CID 111800215

IUPAC2-[2-(3-methylphenoxy)butyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
SMILESCCC(C/N=C(\N)NCCCN1CCOCC1)Oc1cccc(C)c1.I
InChIInChI=1S/C19H32N4O2.HI/c1-3-17(25-18-7-4-6-16(2)14-18)15-22-19(20)21-8-5-9-23-10-12-24-13-11-23;/h4,6-7,14,17H,3,5,8-13,15H2,1-2H3,(H3,20,21,22);1H
InChIKeyADNPZORFGMYDHW-UHFFFAOYSA-N
MW476.40 g/mol
LogP2.40
Rot. Bonds9

About 2-[2-(3-methylphenoxy)butyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide

2-[2-(3-methylphenoxy)butyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide (PubChem CID 111800215) has the molecular formula C19H33IN4O2 and a molecular weight of 476.40 g/mol. Its IUPAC name is 2-[2-(3-methylphenoxy)butyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(3-methylphenoxy)butyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
PubChem CID111800215
Molecular FormulaC19H33IN4O2
Molecular Weight476.40 g/mol
Exact Mass476.16
IUPAC Name2-[2-(3-methylphenoxy)butyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
SMILESCCC(C/N=C(\N)NCCCN1CCOCC1)Oc1cccc(C)c1.I
InChIInChI=1S/C19H32N4O2.HI/c1-3-17(25-18-7-4-6-16(2)14-18)15-22-19(20)21-8-5-9-23-10-12-24-13-11-23;/h4,6-7,14,17H,3,5,8-13,15H2,1-2H3,(H3,20,21,22);1H
InChIKeyADNPZORFGMYDHW-UHFFFAOYSA-N
XLogP2.40
TPSA72.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.40
LogP ≤ 52.40
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

2-[2-(3-methylphenyl)propyl]-1-(3-morpholin-4-ylpropyl)guanidine
CID 111660241
1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 109476156
2-[2-(3-methylphenoxy)butyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111800214
1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 109475994
2-[4-(dimethylamino)-2-ethoxybutyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111975360
2-[2-(4-methoxyphenoxy)propyl]-1-(3-morpholin-4-ylpropyl)guanidine
CID 111801288
2-[2-(3-methylphenoxy)butyl]-1-phenylguanidine;hydroiodide
CID 111800265
1-ethyl-2-[2-(3-methylphenoxy)propyl]-3-(2-morpholin-4-ylethyl)guanidine
CID 111502049
2-[2-(N-methylanilino)propyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111056428
2-(3-ethyl-2-morpholin-4-ylpentyl)-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111041688
1-(3-morpholin-4-ylpropyl)-2-[(3-phenoxyphenyl)methyl]guanidine;hydroiodide
CID 111069355
1-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 111062236

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-methylphenoxy)butyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-(3-methylphenoxy)butyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide (CID 111800215) is 2-[2-(3-methylphenoxy)butyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(3-methylphenoxy)butyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-(3-methylphenoxy)butyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide is CCC(C/N=C(\N)NCCCN1CCOCC1)Oc1cccc(C)c1.I.
What is the InChIKey of 2-[2-(3-methylphenoxy)butyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?
The InChIKey is ADNPZORFGMYDHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O2.HI/c1-3-17(25-18-7-4-6-16(2)14-18)15-22-19(20)21-8-5-9-23-10-12-24-13-11-23;/h4,6-7,14,17H,3,5,8-13,15H2,1-2H3,(H3,20,21,22);1H.
What are the key properties of 2-[2-(3-methylphenoxy)butyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?
2-[2-(3-methylphenoxy)butyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide has a molecular weight of 476.40 g/mol, XLogP of 2.40, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-methylphenoxy)butyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111800215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).