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

C18H27BrN4 — CID 110992841

IUPAC1-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-3-cyclopentyl-2-methylguanidine
SMILESC/N=C(\NCC1CCN(c2ccc(Br)cc2)C1)NC1CCCC1
InChIInChI=1S/C18H27BrN4/c1-20-18(22-16-4-2-3-5-16)21-12-14-10-11-23(13-14)17-8-6-15(19)7-9-17/h6-9,14,16H,2-5,10-13H2,1H3,(H2,20,21,22)
InChIKeyFFKZSRDJSDRFIL-UHFFFAOYSA-N
MW379.35 g/mol
LogP3.38
Rot. Bonds4

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

1-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-3-cyclopentyl-2-methylguanidine (PubChem CID 110992841) has the molecular formula C18H27BrN4 and a molecular weight of 379.35 g/mol. Its IUPAC name is 1-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-3-cyclopentyl-2-methylguanidine.

Molecular Properties

Compound Name1-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-3-cyclopentyl-2-methylguanidine
PubChem CID110992841
Molecular FormulaC18H27BrN4
Molecular Weight379.35 g/mol
Exact Mass378.14
IUPAC Name1-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-3-cyclopentyl-2-methylguanidine
SMILESC/N=C(\NCC1CCN(c2ccc(Br)cc2)C1)NC1CCCC1
InChIInChI=1S/C18H27BrN4/c1-20-18(22-16-4-2-3-5-16)21-12-14-10-11-23(13-14)17-8-6-15(19)7-9-17/h6-9,14,16H,2-5,10-13H2,1H3,(H2,20,21,22)
InChIKeyFFKZSRDJSDRFIL-UHFFFAOYSA-N
XLogP3.38
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.35
LogP ≤ 53.38
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-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-3-cyclopentyl-2-methylguanidine;hydroiodide
CID 110992840
1-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide
CID 111141402
1-[1-(4-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine
CID 111918173
1-cyclohexyl-3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine;hydroiodide
CID 110957395
1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-cyclobutyl-2-methylguanidine
CID 119153985
1-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 119150958
1-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine
CID 111605817
2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1-cyclopentyl-3-ethylguanidine;hydroiodide
CID 110992842
1-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-3-(furan-3-ylmethyl)-2-methylguanidine
CID 119151151
3-[[N-[1-(4-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-cyclopentylpropanamide;hydroiodide
CID 111917710
1-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111076763
1-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111258129

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-3-cyclopentyl-2-methylguanidine?
The IUPAC name of 1-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-3-cyclopentyl-2-methylguanidine (CID 110992841) is 1-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-3-cyclopentyl-2-methylguanidine.
What is the SMILES notation for 1-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-3-cyclopentyl-2-methylguanidine?
The canonical SMILES for 1-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-3-cyclopentyl-2-methylguanidine is C/N=C(\NCC1CCN(c2ccc(Br)cc2)C1)NC1CCCC1.
What is the InChIKey of 1-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-3-cyclopentyl-2-methylguanidine?
The InChIKey is FFKZSRDJSDRFIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BrN4/c1-20-18(22-16-4-2-3-5-16)21-12-14-10-11-23(13-14)17-8-6-15(19)7-9-17/h6-9,14,16H,2-5,10-13H2,1H3,(H2,20,21,22).
What are the key properties of 1-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-3-cyclopentyl-2-methylguanidine?
1-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-3-cyclopentyl-2-methylguanidine has a molecular weight of 379.35 g/mol, XLogP of 3.38, 4 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]methyl]-3-cyclopentyl-2-methylguanidine is sourced from PubChem (CID 110992841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).