1-(3-methylphenyl)-2-(4-morpholin-4-ylbutyl)guanidine;hydroiodide

C16H27IN4O — CID 111059830

IUPAC1-(3-methylphenyl)-2-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
SMILESCc1cccc(N/C(N)=N/CCCCN2CCOCC2)c1.I
InChIInChI=1S/C16H26N4O.HI/c1-14-5-4-6-15(13-14)19-16(17)18-7-2-3-8-20-9-11-21-12-10-20;/h4-6,13H,2-3,7-12H2,1H3,(H3,17,18,19);1H
InChIKeyAQYWRJHPMQLSBG-UHFFFAOYSA-N
MW418.32 g/mol
LogP2.45
Rot. Bonds6

About 1-(3-methylphenyl)-2-(4-morpholin-4-ylbutyl)guanidine;hydroiodide

1-(3-methylphenyl)-2-(4-morpholin-4-ylbutyl)guanidine;hydroiodide (PubChem CID 111059830) has the molecular formula C16H27IN4O and a molecular weight of 418.32 g/mol. Its IUPAC name is 1-(3-methylphenyl)-2-(4-morpholin-4-ylbutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-methylphenyl)-2-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
PubChem CID111059830
Molecular FormulaC16H27IN4O
Molecular Weight418.32 g/mol
Exact Mass418.12
IUPAC Name1-(3-methylphenyl)-2-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
SMILESCc1cccc(N/C(N)=N/CCCCN2CCOCC2)c1.I
InChIInChI=1S/C16H26N4O.HI/c1-14-5-4-6-15(13-14)19-16(17)18-7-2-3-8-20-9-11-21-12-10-20;/h4-6,13H,2-3,7-12H2,1H3,(H3,17,18,19);1H
InChIKeyAQYWRJHPMQLSBG-UHFFFAOYSA-N
XLogP2.45
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.32
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1-(3-methylphenyl)-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine
CID 111061905
1-(3,5-dimethylphenyl)-2-(3-morpholin-4-ylpropyl)guanidine
CID 111023507
1-(3-methoxyphenyl)-2-(3-morpholin-4-ylpropyl)guanidine
CID 111023497
2-[3-(4-benzylpiperazin-1-yl)propyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111059106
1-(3,5-dimethylphenyl)-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111059744
2-butyl-1-(3-methylphenyl)guanidine;hydroiodide
CID 111023150
2-(3-ethyl-2-morpholin-4-ylpentyl)-1-(3-methylphenyl)guanidine;hydroiodide
CID 111041654
1-(3-methoxyphenyl)-2-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine
CID 111062285
2-(2-morpholin-4-ylethyl)-1-phenylguanidine
CID 62364486
2-hexyl-1-(3-methylphenyl)guanidine
CID 111023793
2-(3-hydroxypropyl)-1-(3-methylphenyl)guanidine
CID 111023654
1-phenyl-2-(4-pyrrolidin-1-ylbutyl)guanidine
CID 110915897

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-2-(4-morpholin-4-ylbutyl)guanidine;hydroiodide?
The IUPAC name of 1-(3-methylphenyl)-2-(4-morpholin-4-ylbutyl)guanidine;hydroiodide (CID 111059830) is 1-(3-methylphenyl)-2-(4-morpholin-4-ylbutyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(3-methylphenyl)-2-(4-morpholin-4-ylbutyl)guanidine;hydroiodide?
The canonical SMILES for 1-(3-methylphenyl)-2-(4-morpholin-4-ylbutyl)guanidine;hydroiodide is Cc1cccc(N/C(N)=N/CCCCN2CCOCC2)c1.I.
What is the InChIKey of 1-(3-methylphenyl)-2-(4-morpholin-4-ylbutyl)guanidine;hydroiodide?
The InChIKey is AQYWRJHPMQLSBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O.HI/c1-14-5-4-6-15(13-14)19-16(17)18-7-2-3-8-20-9-11-21-12-10-20;/h4-6,13H,2-3,7-12H2,1H3,(H3,17,18,19);1H.
What are the key properties of 1-(3-methylphenyl)-2-(4-morpholin-4-ylbutyl)guanidine;hydroiodide?
1-(3-methylphenyl)-2-(4-morpholin-4-ylbutyl)guanidine;hydroiodide has a molecular weight of 418.32 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-2-(4-morpholin-4-ylbutyl)guanidine;hydroiodide is sourced from PubChem (CID 111059830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).