1-[1-(4-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine

C20H32BrN5 — CID 111918173

IUPAC1-[1-(4-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine
SMILESCCCN1CCC(CN/C(=N\C)NC2CCN(c3ccc(Br)cc3)C2)C1
InChIInChI=1S/C20H32BrN5/c1-3-10-25-11-8-16(14-25)13-23-20(22-2)24-18-9-12-26(15-18)19-6-4-17(21)5-7-19/h4-7,16,18H,3,8-15H2,1-2H3,(H2,22,23,24)
InChIKeyDLFOTCHMUCBAHH-UHFFFAOYSA-N
MW422.42 g/mol
LogP2.92
Rot. Bonds6

About 1-[1-(4-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine

1-[1-(4-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine (PubChem CID 111918173) has the molecular formula C20H32BrN5 and a molecular weight of 422.42 g/mol. Its IUPAC name is 1-[1-(4-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[1-(4-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine
PubChem CID111918173
Molecular FormulaC20H32BrN5
Molecular Weight422.42 g/mol
Exact Mass421.18
IUPAC Name1-[1-(4-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine
SMILESCCCN1CCC(CN/C(=N\C)NC2CCN(c3ccc(Br)cc3)C2)C1
InChIInChI=1S/C20H32BrN5/c1-3-10-25-11-8-16(14-25)13-23-20(22-2)24-18-9-12-26(15-18)19-6-4-17(21)5-7-19/h4-7,16,18H,3,8-15H2,1-2H3,(H2,22,23,24)
InChIKeyDLFOTCHMUCBAHH-UHFFFAOYSA-N
XLogP2.92
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.42
LogP ≤ 52.92
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'}

Analyze 1-[1-(4-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[(1-propylpiperidin-4-yl)methyl]guanidine
CID 111925215
1-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide
CID 111141402
2-methyl-1-[(1-methylpiperidin-4-yl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111910506
1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-cyclobutyl-2-methylguanidine
CID 119153985
2-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111018920
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]-2-methyl-3-[(1-methylimidazol-2-yl)methyl]guanidine
CID 119150546
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]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111918030
4-[[[N-[1-(4-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111918161

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine?
The IUPAC name of 1-[1-(4-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine (CID 111918173) is 1-[1-(4-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine.
What is the SMILES notation for 1-[1-(4-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine?
The canonical SMILES for 1-[1-(4-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine is CCCN1CCC(CN/C(=N\C)NC2CCN(c3ccc(Br)cc3)C2)C1.
What is the InChIKey of 1-[1-(4-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine?
The InChIKey is DLFOTCHMUCBAHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32BrN5/c1-3-10-25-11-8-16(14-25)13-23-20(22-2)24-18-9-12-26(15-18)19-6-4-17(21)5-7-19/h4-7,16,18H,3,8-15H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-[1-(4-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine?
1-[1-(4-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine has a molecular weight of 422.42 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine is sourced from PubChem (CID 111918173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).