1-[(3-bromo-5-fluorophenyl)methyl]-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine

C18H26BrFN4 — CID 111918819

IUPAC1-[(3-bromo-5-fluorophenyl)methyl]-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine
SMILESC/N=C(\NCc1cc(F)cc(Br)c1)NC1CCN(C2CCCC2)C1
InChIInChI=1S/C18H26BrFN4/c1-21-18(22-11-13-8-14(19)10-15(20)9-13)23-16-6-7-24(12-16)17-4-2-3-5-17/h8-10,16-17H,2-7,11-12H2,1H3,(H2,21,22,23)
InChIKeyDXPMXNZHSKKJSV-UHFFFAOYSA-N
MW397.34 g/mol
LogP3.27
Rot. Bonds4

About 1-[(3-bromo-5-fluorophenyl)methyl]-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine

1-[(3-bromo-5-fluorophenyl)methyl]-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine (PubChem CID 111918819) has the molecular formula C18H26BrFN4 and a molecular weight of 397.34 g/mol. Its IUPAC name is 1-[(3-bromo-5-fluorophenyl)methyl]-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine.

Molecular Properties

Compound Name1-[(3-bromo-5-fluorophenyl)methyl]-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine
PubChem CID111918819
Molecular FormulaC18H26BrFN4
Molecular Weight397.34 g/mol
Exact Mass396.13
IUPAC Name1-[(3-bromo-5-fluorophenyl)methyl]-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine
SMILESC/N=C(\NCc1cc(F)cc(Br)c1)NC1CCN(C2CCCC2)C1
InChIInChI=1S/C18H26BrFN4/c1-21-18(22-11-13-8-14(19)10-15(20)9-13)23-16-6-7-24(12-16)17-4-2-3-5-17/h8-10,16-17H,2-7,11-12H2,1H3,(H2,21,22,23)
InChIKeyDXPMXNZHSKKJSV-UHFFFAOYSA-N
XLogP3.27
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.34
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[(4-bromophenyl)methyl]-3-(1-cyclohexylpiperidin-4-yl)-2-methylguanidine
CID 111978526
1-[(5-bromothiophen-3-yl)methyl]-3-(1-cyclopropylpyrrolidin-3-yl)-2-methylguanidine;hydroiodide
CID 119150222
1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 119150712
1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine
CID 111919085
N-[(3-bromo-5-fluorophenyl)methyl]-1-cyclopropylpyrrolidin-3-amine
CID 79710549
1-(1-cyclopentylpyrrolidin-3-yl)-3-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methylguanidine
CID 111919449
1-(1,3-benzodioxol-5-ylmethyl)-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine
CID 111918611
1-(1-cyclopentylpyrrolidin-3-yl)-3-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methylguanidine
CID 111920059
4-[[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111920075
1-(1,3-benzodioxol-5-ylmethyl)-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine;hydroiodide
CID 111918610
1-(1-cyclopentylpyrrolidin-3-yl)-3-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methylguanidine
CID 111919681
1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111918682

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-5-fluorophenyl)methyl]-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine?
The IUPAC name of 1-[(3-bromo-5-fluorophenyl)methyl]-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine (CID 111918819) is 1-[(3-bromo-5-fluorophenyl)methyl]-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine.
What is the SMILES notation for 1-[(3-bromo-5-fluorophenyl)methyl]-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine?
The canonical SMILES for 1-[(3-bromo-5-fluorophenyl)methyl]-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine is C/N=C(\NCc1cc(F)cc(Br)c1)NC1CCN(C2CCCC2)C1.
What is the InChIKey of 1-[(3-bromo-5-fluorophenyl)methyl]-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine?
The InChIKey is DXPMXNZHSKKJSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BrFN4/c1-21-18(22-11-13-8-14(19)10-15(20)9-13)23-16-6-7-24(12-16)17-4-2-3-5-17/h8-10,16-17H,2-7,11-12H2,1H3,(H2,21,22,23).
What are the key properties of 1-[(3-bromo-5-fluorophenyl)methyl]-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine?
1-[(3-bromo-5-fluorophenyl)methyl]-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine has a molecular weight of 397.34 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-5-fluorophenyl)methyl]-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine is sourced from PubChem (CID 111918819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).