1-[2-(2-bromophenoxy)propyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine

C17H27BrN4O2 — CID 111752742

IUPAC1-[2-(2-bromophenoxy)propyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine
SMILESC/N=C(\NCCN1CCOCC1)NCC(C)Oc1ccccc1Br
InChIInChI=1S/C17H27BrN4O2/c1-14(24-16-6-4-3-5-15(16)18)13-21-17(19-2)20-7-8-22-9-11-23-12-10-22/h3-6,14H,7-13H2,1-2H3,(H2,19,20,21)
InChIKeyRIIDQOMBDHPLGS-UHFFFAOYSA-N
MW399.33 g/mol
LogP1.71
Rot. Bonds7

About 1-[2-(2-bromophenoxy)propyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine

1-[2-(2-bromophenoxy)propyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine (PubChem CID 111752742) has the molecular formula C17H27BrN4O2 and a molecular weight of 399.33 g/mol. Its IUPAC name is 1-[2-(2-bromophenoxy)propyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine.

Molecular Properties

Compound Name1-[2-(2-bromophenoxy)propyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine
PubChem CID111752742
Molecular FormulaC17H27BrN4O2
Molecular Weight399.33 g/mol
Exact Mass398.13
IUPAC Name1-[2-(2-bromophenoxy)propyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine
SMILESC/N=C(\NCCN1CCOCC1)NCC(C)Oc1ccccc1Br
InChIInChI=1S/C17H27BrN4O2/c1-14(24-16-6-4-3-5-15(16)18)13-21-17(19-2)20-7-8-22-9-11-23-12-10-22/h3-6,14H,7-13H2,1-2H3,(H2,19,20,21)
InChIKeyRIIDQOMBDHPLGS-UHFFFAOYSA-N
XLogP1.71
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.33
LogP ≤ 51.71
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

1-[2-(2-bromophenoxy)propyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111968882
N-[2-[[N-[2-(2-bromophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111998020
1-[2-(2-chlorophenoxy)butyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111752825
2-methyl-1-(3-methyl-2-phenylbutyl)-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111069121
1-[2-(2-bromophenoxy)propyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111968318
1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
CID 111684906
1-[2-(2-bromophenoxy)propyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
CID 111968582
1-[2-(2-bromophenoxy)propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111968367
1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111029033
1-[2-(2-methoxyphenoxy)propyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111683209
1-[2-(2-bromophenoxy)propyl]-3-[2-(diethylsulfamoyl)ethyl]-2-methylguanidine
CID 111997639
2-methyl-1-[2-(4-methylphenyl)propyl]-3-(2-morpholin-4-ylethyl)guanidine
CID 111621866

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-bromophenoxy)propyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine?
The IUPAC name of 1-[2-(2-bromophenoxy)propyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine (CID 111752742) is 1-[2-(2-bromophenoxy)propyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine.
What is the SMILES notation for 1-[2-(2-bromophenoxy)propyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine?
The canonical SMILES for 1-[2-(2-bromophenoxy)propyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine is C/N=C(\NCCN1CCOCC1)NCC(C)Oc1ccccc1Br.
What is the InChIKey of 1-[2-(2-bromophenoxy)propyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine?
The InChIKey is RIIDQOMBDHPLGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BrN4O2/c1-14(24-16-6-4-3-5-15(16)18)13-21-17(19-2)20-7-8-22-9-11-23-12-10-22/h3-6,14H,7-13H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-[2-(2-bromophenoxy)propyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine?
1-[2-(2-bromophenoxy)propyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine has a molecular weight of 399.33 g/mol, XLogP of 1.71, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-bromophenoxy)propyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine is sourced from PubChem (CID 111752742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).