2-[(4-bromo-2-morpholin-4-ylphenyl)methyl]-1-(oxolan-2-ylmethyl)guanidine

C17H25BrN4O2 — CID 122081803

IUPAC2-[(4-bromo-2-morpholin-4-ylphenyl)methyl]-1-(oxolan-2-ylmethyl)guanidine
SMILESN/C(=N\Cc1ccc(Br)cc1N1CCOCC1)NCC1CCCO1
InChIInChI=1S/C17H25BrN4O2/c18-14-4-3-13(16(10-14)22-5-8-23-9-6-22)11-20-17(19)21-12-15-2-1-7-24-15/h3-4,10,15H,1-2,5-9,11-12H2,(H3,19,20,21)
InChIKeyFBRJXTCOEGCGQV-UHFFFAOYSA-N
MW397.32 g/mol
LogP1.87
Rot. Bonds5

About 2-[(4-bromo-2-morpholin-4-ylphenyl)methyl]-1-(oxolan-2-ylmethyl)guanidine

2-[(4-bromo-2-morpholin-4-ylphenyl)methyl]-1-(oxolan-2-ylmethyl)guanidine (PubChem CID 122081803) has the molecular formula C17H25BrN4O2 and a molecular weight of 397.32 g/mol. Its IUPAC name is 2-[(4-bromo-2-morpholin-4-ylphenyl)methyl]-1-(oxolan-2-ylmethyl)guanidine.

Molecular Properties

Compound Name2-[(4-bromo-2-morpholin-4-ylphenyl)methyl]-1-(oxolan-2-ylmethyl)guanidine
PubChem CID122081803
Molecular FormulaC17H25BrN4O2
Molecular Weight397.32 g/mol
Exact Mass396.12
IUPAC Name2-[(4-bromo-2-morpholin-4-ylphenyl)methyl]-1-(oxolan-2-ylmethyl)guanidine
SMILESN/C(=N\Cc1ccc(Br)cc1N1CCOCC1)NCC1CCCO1
InChIInChI=1S/C17H25BrN4O2/c18-14-4-3-13(16(10-14)22-5-8-23-9-6-22)11-20-17(19)21-12-15-2-1-7-24-15/h3-4,10,15H,1-2,5-9,11-12H2,(H3,19,20,21)
InChIKeyFBRJXTCOEGCGQV-UHFFFAOYSA-N
XLogP1.87
TPSA72.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.32
LogP ≤ 51.87
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'}

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Related Compounds

2-[(2-morpholin-4-yl-3-pyridinyl)methyl]-1-(oxolan-2-ylmethyl)guanidine
CID 119118452
N'-[(4-bromo-2-morpholin-4-ylphenyl)methyl]morpholine-4-carboximidamide;hydroiodide
CID 119934022
2-[(5-chloro-2-morpholin-4-ylphenyl)methyl]-1-(cyclobutylmethyl)guanidine
CID 120679680
2-[(2-methyl-4-sulfamoylphenyl)methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 120581676
2-[(4-chloro-2-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)guanidine
CID 111109013
2-[(4-methylphenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]guanidine
CID 95292400
(4-bromo-2-morpholin-4-ylphenyl)methanamine
CID 43364908
2-[[2-(methylsulfonylmethyl)phenyl]methyl]-1-(oxolan-2-ylmethyl)guanidine
CID 111799806
2-(oxan-4-ylmethyl)-1-(oxolan-2-ylmethyl)guanidine
CID 119118912
N-[[4-bromo-2-(1,4-oxazepan-4-yl)phenyl]methyl]cyclopropanamine
CID 55153715
2-[(2,5-dimethylpyrazol-3-yl)methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 120913497
4-(4-bromophenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carboxamide
CID 113105582

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-morpholin-4-ylphenyl)methyl]-1-(oxolan-2-ylmethyl)guanidine?
The IUPAC name of 2-[(4-bromo-2-morpholin-4-ylphenyl)methyl]-1-(oxolan-2-ylmethyl)guanidine (CID 122081803) is 2-[(4-bromo-2-morpholin-4-ylphenyl)methyl]-1-(oxolan-2-ylmethyl)guanidine.
What is the SMILES notation for 2-[(4-bromo-2-morpholin-4-ylphenyl)methyl]-1-(oxolan-2-ylmethyl)guanidine?
The canonical SMILES for 2-[(4-bromo-2-morpholin-4-ylphenyl)methyl]-1-(oxolan-2-ylmethyl)guanidine is N/C(=N\Cc1ccc(Br)cc1N1CCOCC1)NCC1CCCO1.
What is the InChIKey of 2-[(4-bromo-2-morpholin-4-ylphenyl)methyl]-1-(oxolan-2-ylmethyl)guanidine?
The InChIKey is FBRJXTCOEGCGQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrN4O2/c18-14-4-3-13(16(10-14)22-5-8-23-9-6-22)11-20-17(19)21-12-15-2-1-7-24-15/h3-4,10,15H,1-2,5-9,11-12H2,(H3,19,20,21).
What are the key properties of 2-[(4-bromo-2-morpholin-4-ylphenyl)methyl]-1-(oxolan-2-ylmethyl)guanidine?
2-[(4-bromo-2-morpholin-4-ylphenyl)methyl]-1-(oxolan-2-ylmethyl)guanidine has a molecular weight of 397.32 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2-morpholin-4-ylphenyl)methyl]-1-(oxolan-2-ylmethyl)guanidine is sourced from PubChem (CID 122081803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).