N'-[(4-bromo-2-morpholin-4-ylphenyl)methyl]morpholine-4-carboximidamide;hydroiodide

C16H24BrIN4O2 — CID 119934022

IUPACN'-[(4-bromo-2-morpholin-4-ylphenyl)methyl]morpholine-4-carboximidamide;hydroiodide
SMILESI.N/C(=N\Cc1ccc(Br)cc1N1CCOCC1)N1CCOCC1
InChIInChI=1S/C16H23BrN4O2.HI/c17-14-2-1-13(15(11-14)20-3-7-22-8-4-20)12-19-16(18)21-5-9-23-10-6-21;/h1-2,11H,3-10,12H2,(H2,18,19);1H
InChIKeyPBKOAJCMMXDAIC-UHFFFAOYSA-N
MW511.20 g/mol
LogP2.05
Rot. Bonds3

About N'-[(4-bromo-2-morpholin-4-ylphenyl)methyl]morpholine-4-carboximidamide;hydroiodide

N'-[(4-bromo-2-morpholin-4-ylphenyl)methyl]morpholine-4-carboximidamide;hydroiodide (PubChem CID 119934022) has the molecular formula C16H24BrIN4O2 and a molecular weight of 511.20 g/mol. Its IUPAC name is N'-[(4-bromo-2-morpholin-4-ylphenyl)methyl]morpholine-4-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[(4-bromo-2-morpholin-4-ylphenyl)methyl]morpholine-4-carboximidamide;hydroiodide
PubChem CID119934022
Molecular FormulaC16H24BrIN4O2
Molecular Weight511.20 g/mol
Exact Mass510.01
IUPAC NameN'-[(4-bromo-2-morpholin-4-ylphenyl)methyl]morpholine-4-carboximidamide;hydroiodide
SMILESI.N/C(=N\Cc1ccc(Br)cc1N1CCOCC1)N1CCOCC1
InChIInChI=1S/C16H23BrN4O2.HI/c17-14-2-1-13(15(11-14)20-3-7-22-8-4-20)12-19-16(18)21-5-9-23-10-6-21;/h1-2,11H,3-10,12H2,(H2,18,19);1H
InChIKeyPBKOAJCMMXDAIC-UHFFFAOYSA-N
XLogP2.05
TPSA63.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.20
LogP ≤ 52.05
H-Bond Donors ≤ 51
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

(4-bromo-2-morpholin-4-ylphenyl)methanamine
CID 43364908
2-[(4-bromo-2-morpholin-4-ylphenyl)methyl]-1-(oxolan-2-ylmethyl)guanidine
CID 122081803
N'-[[2-(hydroxymethyl)phenyl]methyl]morpholine-4-carboximidamide;hydroiodide
CID 111077296
N'-[(2,5-dibromophenyl)methyl]azetidine-1-carboximidamide
CID 122095446
N'-[(2,5-difluorophenyl)methyl]morpholine-4-carboximidamide
CID 111800968
N'-[(2,5-dichlorothiophen-3-yl)methyl]morpholine-4-carboximidamide;hydroiodide
CID 86781929
3-methyl-N'-[(2-morpholin-4-ylphenyl)methyl]piperidine-1-carboximidamide
CID 111063224
N'-[[2-(dimethylamino)-4-methylphenyl]methyl]morpholine-4-carboximidamide
CID 111975223
N'-[[4-(dimethylamino)-2-methylphenyl]methyl]morpholine-4-carboximidamide
CID 111815028
4-methyl-N'-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 110920218
N'-[(5-bromo-2-fluorophenyl)methyl]pyrrolidine-1-carboximidamide
CID 75493910
N'-[[2-(azepan-1-ylmethyl)phenyl]methyl]morpholine-4-carboximidamide;hydroiodide
CID 111802643

Frequently Asked Questions

What is the IUPAC name of N'-[(4-bromo-2-morpholin-4-ylphenyl)methyl]morpholine-4-carboximidamide;hydroiodide?
The IUPAC name of N'-[(4-bromo-2-morpholin-4-ylphenyl)methyl]morpholine-4-carboximidamide;hydroiodide (CID 119934022) is N'-[(4-bromo-2-morpholin-4-ylphenyl)methyl]morpholine-4-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[(4-bromo-2-morpholin-4-ylphenyl)methyl]morpholine-4-carboximidamide;hydroiodide?
The canonical SMILES for N'-[(4-bromo-2-morpholin-4-ylphenyl)methyl]morpholine-4-carboximidamide;hydroiodide is I.N/C(=N\Cc1ccc(Br)cc1N1CCOCC1)N1CCOCC1.
What is the InChIKey of N'-[(4-bromo-2-morpholin-4-ylphenyl)methyl]morpholine-4-carboximidamide;hydroiodide?
The InChIKey is PBKOAJCMMXDAIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN4O2.HI/c17-14-2-1-13(15(11-14)20-3-7-22-8-4-20)12-19-16(18)21-5-9-23-10-6-21;/h1-2,11H,3-10,12H2,(H2,18,19);1H.
What are the key properties of N'-[(4-bromo-2-morpholin-4-ylphenyl)methyl]morpholine-4-carboximidamide;hydroiodide?
N'-[(4-bromo-2-morpholin-4-ylphenyl)methyl]morpholine-4-carboximidamide;hydroiodide has a molecular weight of 511.20 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4-bromo-2-morpholin-4-ylphenyl)methyl]morpholine-4-carboximidamide;hydroiodide is sourced from PubChem (CID 119934022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).