1-[2-(2-bromophenoxy)propyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine

C18H23BrN4O — CID 111968069

IUPAC1-[2-(2-bromophenoxy)propyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1ccccn1)NCC(C)Oc1ccccc1Br
InChIInChI=1S/C18H23BrN4O/c1-3-20-18(23-13-15-8-6-7-11-21-15)22-12-14(2)24-17-10-5-4-9-16(17)19/h4-11,14H,3,12-13H2,1-2H3,(H2,20,22,23)
InChIKeyQRAXHJGYEPNIRH-UHFFFAOYSA-N
MW391.31 g/mol
LogP3.37
Rot. Bonds7

About 1-[2-(2-bromophenoxy)propyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine

1-[2-(2-bromophenoxy)propyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine (PubChem CID 111968069) has the molecular formula C18H23BrN4O and a molecular weight of 391.31 g/mol. Its IUPAC name is 1-[2-(2-bromophenoxy)propyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1-[2-(2-bromophenoxy)propyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine
PubChem CID111968069
Molecular FormulaC18H23BrN4O
Molecular Weight391.31 g/mol
Exact Mass390.11
IUPAC Name1-[2-(2-bromophenoxy)propyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1ccccn1)NCC(C)Oc1ccccc1Br
InChIInChI=1S/C18H23BrN4O/c1-3-20-18(23-13-15-8-6-7-11-21-15)22-12-14(2)24-17-10-5-4-9-16(17)19/h4-11,14H,3,12-13H2,1-2H3,(H2,20,22,23)
InChIKeyQRAXHJGYEPNIRH-UHFFFAOYSA-N
XLogP3.37
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.31
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-ethyl-3-[2-(2-methylphenoxy)propyl]-2-(pyridin-2-ylmethyl)guanidine
CID 111493980
1-[2-(2-chlorophenoxy)propyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111493925
1-ethyl-3-[2-(4-methoxyphenoxy)propyl]-2-(pyridin-2-ylmethyl)guanidine
CID 111547547
1-ethyl-3-(2-ethylbutyl)-2-(pyridin-2-ylmethyl)guanidine
CID 111547627
1-ethyl-3-[2-(2-methoxyphenoxy)propyl]-2-[(6-methyl-2-pyridinyl)methyl]guanidine
CID 111683168
1-[2-(2,6-dichlorophenyl)propyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine
CID 110970221
1-ethyl-3-propan-2-yl-2-(pyridin-2-ylmethyl)guanidine
CID 111123683
1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-[(6-methoxy-2-pyridinyl)methyl]guanidine;hydroiodide
CID 111684529
1-ethyl-3-propyl-2-(pyridin-2-ylmethyl)guanidine
CID 110969500
1-ethyl-3-[2-(2-methoxyphenoxy)propyl]-2-[(2-methoxy-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111682923
2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[2-(2-methylphenoxy)propyl]guanidine
CID 109404453
1-ethyl-3-[2-(4-fluorophenoxy)propyl]-2-[(6-methyl-2-pyridinyl)methyl]guanidine
CID 111678490

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-bromophenoxy)propyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine?
The IUPAC name of 1-[2-(2-bromophenoxy)propyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine (CID 111968069) is 1-[2-(2-bromophenoxy)propyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine.
What is the SMILES notation for 1-[2-(2-bromophenoxy)propyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine?
The canonical SMILES for 1-[2-(2-bromophenoxy)propyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine is CCN/C(=N\Cc1ccccn1)NCC(C)Oc1ccccc1Br.
What is the InChIKey of 1-[2-(2-bromophenoxy)propyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine?
The InChIKey is QRAXHJGYEPNIRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrN4O/c1-3-20-18(23-13-15-8-6-7-11-21-15)22-12-14(2)24-17-10-5-4-9-16(17)19/h4-11,14H,3,12-13H2,1-2H3,(H2,20,22,23).
What are the key properties of 1-[2-(2-bromophenoxy)propyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine?
1-[2-(2-bromophenoxy)propyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine has a molecular weight of 391.31 g/mol, XLogP of 3.37, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-bromophenoxy)propyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine is sourced from PubChem (CID 111968069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).