2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-(1-methoxypropan-2-yl)guanidine

C16H25BrN4O — CID 111082127

IUPAC2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-(1-methoxypropan-2-yl)guanidine
SMILESCOCC(C)N/C(N)=N/CC1CCN(c2cccc(Br)c2)C1
InChIInChI=1S/C16H25BrN4O/c1-12(11-22-2)20-16(18)19-9-13-6-7-21(10-13)15-5-3-4-14(17)8-15/h3-5,8,12-13H,6-7,9-11H2,1-2H3,(H3,18,19,20)
InChIKeyYYEHSWUVHSGXJV-UHFFFAOYSA-N
MW369.31 g/mol
LogP2.21
Rot. Bonds6

About 2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-(1-methoxypropan-2-yl)guanidine

2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-(1-methoxypropan-2-yl)guanidine (PubChem CID 111082127) has the molecular formula C16H25BrN4O and a molecular weight of 369.31 g/mol. Its IUPAC name is 2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-(1-methoxypropan-2-yl)guanidine.

Molecular Properties

Compound Name2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-(1-methoxypropan-2-yl)guanidine
PubChem CID111082127
Molecular FormulaC16H25BrN4O
Molecular Weight369.31 g/mol
Exact Mass368.12
IUPAC Name2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-(1-methoxypropan-2-yl)guanidine
SMILESCOCC(C)N/C(N)=N/CC1CCN(c2cccc(Br)c2)C1
InChIInChI=1S/C16H25BrN4O/c1-12(11-22-2)20-16(18)19-9-13-6-7-21(10-13)15-5-3-4-14(17)8-15/h3-5,8,12-13H,6-7,9-11H2,1-2H3,(H3,18,19,20)
InChIKeyYYEHSWUVHSGXJV-UHFFFAOYSA-N
XLogP2.21
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.31
LogP ≤ 52.21
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

2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111092749
2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-propylguanidine
CID 111082081
1-(6-methylheptan-2-yl)-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
CID 111065722
2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111082097
2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine
CID 111599584
2-[(3-bromophenyl)methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111044563
1-(1-methoxypropan-2-yl)-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111081836
2-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111234932
2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-1-(3-propan-2-ylphenyl)guanidine
CID 111092718
1-butan-2-yl-3-ethyl-2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine
CID 110944522
(3R)-N'-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide
CID 111550132
N-[2-[[N'-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111927072

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-(1-methoxypropan-2-yl)guanidine?
The IUPAC name of 2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-(1-methoxypropan-2-yl)guanidine (CID 111082127) is 2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-(1-methoxypropan-2-yl)guanidine.
What is the SMILES notation for 2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-(1-methoxypropan-2-yl)guanidine?
The canonical SMILES for 2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-(1-methoxypropan-2-yl)guanidine is COCC(C)N/C(N)=N/CC1CCN(c2cccc(Br)c2)C1.
What is the InChIKey of 2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-(1-methoxypropan-2-yl)guanidine?
The InChIKey is YYEHSWUVHSGXJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrN4O/c1-12(11-22-2)20-16(18)19-9-13-6-7-21(10-13)15-5-3-4-14(17)8-15/h3-5,8,12-13H,6-7,9-11H2,1-2H3,(H3,18,19,20).
What are the key properties of 2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-(1-methoxypropan-2-yl)guanidine?
2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-(1-methoxypropan-2-yl)guanidine has a molecular weight of 369.31 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-(1-methoxypropan-2-yl)guanidine is sourced from PubChem (CID 111082127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).