1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-cyclobutyl-2-methylguanidine

C16H23BrN4 — CID 119153985

IUPAC1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-cyclobutyl-2-methylguanidine
SMILESC/N=C(\NC1CCC1)NC1CCN(c2ccc(Br)cc2)C1
InChIInChI=1S/C16H23BrN4/c1-18-16(19-13-3-2-4-13)20-14-9-10-21(11-14)15-7-5-12(17)6-8-15/h5-8,13-14H,2-4,9-11H2,1H3,(H2,18,19,20)
InChIKeyVTLLMYYXPNBIDD-UHFFFAOYSA-N
MW351.29 g/mol
LogP2.75
Rot. Bonds3

About 1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-cyclobutyl-2-methylguanidine

1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-cyclobutyl-2-methylguanidine (PubChem CID 119153985) has the molecular formula C16H23BrN4 and a molecular weight of 351.29 g/mol. Its IUPAC name is 1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-cyclobutyl-2-methylguanidine.

Molecular Properties

Compound Name1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-cyclobutyl-2-methylguanidine
PubChem CID119153985
Molecular FormulaC16H23BrN4
Molecular Weight351.29 g/mol
Exact Mass350.11
IUPAC Name1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-cyclobutyl-2-methylguanidine
SMILESC/N=C(\NC1CCC1)NC1CCN(c2ccc(Br)cc2)C1
InChIInChI=1S/C16H23BrN4/c1-18-16(19-13-3-2-4-13)20-14-9-10-21(11-14)15-7-5-12(17)6-8-15/h5-8,13-14H,2-4,9-11H2,1H3,(H2,18,19,20)
InChIKeyVTLLMYYXPNBIDD-UHFFFAOYSA-N
XLogP2.75
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.29
LogP ≤ 52.75
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

3-[[N-[1-(4-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-cyclopentylpropanamide;hydroiodide
CID 111917710
1-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-3-cyclopentyl-2-methylguanidine
CID 110992841
1-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-3-cyclopentyl-2-methylguanidine;hydroiodide
CID 110992840
1-[1-(4-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-[(1-methylimidazol-2-yl)methyl]guanidine
CID 119150546
1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-[2-(2-methoxyethoxy)ethyl]-2-methylguanidine;hydroiodide
CID 111917752
1-[1-(4-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
CID 111917648
1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-[(6-chloro-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111918096
1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methylguanidine
CID 111917657
tert-butyl N-[2-[[N-[1-(4-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111918093
1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methylguanidine
CID 111917757
1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111918030
1-[1-(4-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine
CID 111918173

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-cyclobutyl-2-methylguanidine?
The IUPAC name of 1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-cyclobutyl-2-methylguanidine (CID 119153985) is 1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-cyclobutyl-2-methylguanidine.
What is the SMILES notation for 1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-cyclobutyl-2-methylguanidine?
The canonical SMILES for 1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-cyclobutyl-2-methylguanidine is C/N=C(\NC1CCC1)NC1CCN(c2ccc(Br)cc2)C1.
What is the InChIKey of 1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-cyclobutyl-2-methylguanidine?
The InChIKey is VTLLMYYXPNBIDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN4/c1-18-16(19-13-3-2-4-13)20-14-9-10-21(11-14)15-7-5-12(17)6-8-15/h5-8,13-14H,2-4,9-11H2,1H3,(H2,18,19,20).
What are the key properties of 1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-cyclobutyl-2-methylguanidine?
1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-cyclobutyl-2-methylguanidine has a molecular weight of 351.29 g/mol, XLogP of 2.75, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-cyclobutyl-2-methylguanidine is sourced from PubChem (CID 119153985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).