1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine

C20H34BrN5O — CID 111652372

IUPAC1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine
SMILESC/N=C(\NCCN(C)CCCOC)NCC1CCN(c2cccc(Br)c2)C1
InChIInChI=1S/C20H34BrN5O/c1-22-20(23-9-12-25(2)10-5-13-27-3)24-15-17-8-11-26(16-17)19-7-4-6-18(21)14-19/h4,6-7,14,17H,5,8-13,15-16H2,1-3H3,(H2,22,23,24)
InChIKeyPOIWXJDAOKORDH-UHFFFAOYSA-N
MW440.43 g/mol
LogP2.41
Rot. Bonds10

About 1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine

1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine (PubChem CID 111652372) has the molecular formula C20H34BrN5O and a molecular weight of 440.43 g/mol. Its IUPAC name is 1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine
PubChem CID111652372
Molecular FormulaC20H34BrN5O
Molecular Weight440.43 g/mol
Exact Mass439.19
IUPAC Name1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine
SMILESC/N=C(\NCCN(C)CCCOC)NCC1CCN(c2cccc(Br)c2)C1
InChIInChI=1S/C20H34BrN5O/c1-22-20(23-9-12-25(2)10-5-13-27-3)24-15-17-8-11-26(16-17)19-7-4-6-18(21)14-19/h4,6-7,14,17H,5,8-13,15-16H2,1-3H3,(H2,22,23,24)
InChIKeyPOIWXJDAOKORDH-UHFFFAOYSA-N
XLogP2.41
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.43
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine 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-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-propylguanidine
CID 111226302
1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 110977293
1-[3-(2-methoxyethoxy)propyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine
CID 111404379
1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(oxolan-3-ylmethyl)guanidine
CID 119150991
1-[2-(4-methoxyphenoxy)ethyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine
CID 111410067
1-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(2-phenoxyethyl)guanidine
CID 111005533
1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111962038
1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
CID 111265243
1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 111652322
1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110968023
N-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111210568
1-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111400685

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine?
The IUPAC name of 1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine (CID 111652372) is 1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine.
What is the SMILES notation for 1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine?
The canonical SMILES for 1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine is C/N=C(\NCCN(C)CCCOC)NCC1CCN(c2cccc(Br)c2)C1.
What is the InChIKey of 1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine?
The InChIKey is POIWXJDAOKORDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34BrN5O/c1-22-20(23-9-12-25(2)10-5-13-27-3)24-15-17-8-11-26(16-17)19-7-4-6-18(21)14-19/h4,6-7,14,17H,5,8-13,15-16H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine?
1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine has a molecular weight of 440.43 g/mol, XLogP of 2.41, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine is sourced from PubChem (CID 111652372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).