2-[[1-(2-bromophenyl)cyclopropyl]methyl]-1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethylguanidine

C21H31BrN4 — CID 111649846

IUPAC2-[[1-(2-bromophenyl)cyclopropyl]methyl]-1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethylguanidine
SMILESCCN/C(=N\CC1(c2ccccc2Br)CC1)NCC1CCN(C2CC2)C1
InChIInChI=1S/C21H31BrN4/c1-2-23-20(24-13-16-9-12-26(14-16)17-7-8-17)25-15-21(10-11-21)18-5-3-4-6-19(18)22/h3-6,16-17H,2,7-15H2,1H3,(H2,23,24,25)
InChIKeyOBQFWHUURYENMT-UHFFFAOYSA-N
MW419.41 g/mol
LogP3.52
Rot. Bonds7

About 2-[[1-(2-bromophenyl)cyclopropyl]methyl]-1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethylguanidine

2-[[1-(2-bromophenyl)cyclopropyl]methyl]-1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethylguanidine (PubChem CID 111649846) has the molecular formula C21H31BrN4 and a molecular weight of 419.41 g/mol. Its IUPAC name is 2-[[1-(2-bromophenyl)cyclopropyl]methyl]-1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethylguanidine.

Molecular Properties

Compound Name2-[[1-(2-bromophenyl)cyclopropyl]methyl]-1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethylguanidine
PubChem CID111649846
Molecular FormulaC21H31BrN4
Molecular Weight419.41 g/mol
Exact Mass418.17
IUPAC Name2-[[1-(2-bromophenyl)cyclopropyl]methyl]-1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethylguanidine
SMILESCCN/C(=N\CC1(c2ccccc2Br)CC1)NCC1CCN(C2CC2)C1
InChIInChI=1S/C21H31BrN4/c1-2-23-20(24-13-16-9-12-26(14-16)17-7-8-17)25-15-21(10-11-21)18-5-3-4-6-19(18)22/h3-6,16-17H,2,7-15H2,1H3,(H2,23,24,25)
InChIKeyOBQFWHUURYENMT-UHFFFAOYSA-N
XLogP3.52
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.41
LogP ≤ 53.52
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'}

Analyze 2-[[1-(2-bromophenyl)cyclopropyl]methyl]-1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethylguanidine 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

2-[[1-(2-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-[(1-ethylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111650115
2-[[1-(2-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
CID 111650062
2-[[1-(2-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-(2-hydroxyethyl)guanidine
CID 111986469
1-(cyclopropylmethyl)-3-ethyl-2-[[1-(2-methoxyphenyl)cyclopropyl]methyl]guanidine;hydroiodide
CID 111868399
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethyl-2-[(4-methylphenyl)methyl]guanidine
CID 111243885
2-[[1-(2-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111649851
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine
CID 111880435
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 109411046
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethyl-2-[2-(4-methylphenyl)propyl]guanidine
CID 111621772
2-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-[(1-ethylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111572762
2-[(4-chlorophenyl)methyl]-1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethylguanidine;hydroiodide
CID 111131773
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111325959

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-bromophenyl)cyclopropyl]methyl]-1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethylguanidine?
The IUPAC name of 2-[[1-(2-bromophenyl)cyclopropyl]methyl]-1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethylguanidine (CID 111649846) is 2-[[1-(2-bromophenyl)cyclopropyl]methyl]-1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethylguanidine.
What is the SMILES notation for 2-[[1-(2-bromophenyl)cyclopropyl]methyl]-1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethylguanidine?
The canonical SMILES for 2-[[1-(2-bromophenyl)cyclopropyl]methyl]-1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethylguanidine is CCN/C(=N\CC1(c2ccccc2Br)CC1)NCC1CCN(C2CC2)C1.
What is the InChIKey of 2-[[1-(2-bromophenyl)cyclopropyl]methyl]-1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethylguanidine?
The InChIKey is OBQFWHUURYENMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31BrN4/c1-2-23-20(24-13-16-9-12-26(14-16)17-7-8-17)25-15-21(10-11-21)18-5-3-4-6-19(18)22/h3-6,16-17H,2,7-15H2,1H3,(H2,23,24,25).
What are the key properties of 2-[[1-(2-bromophenyl)cyclopropyl]methyl]-1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethylguanidine?
2-[[1-(2-bromophenyl)cyclopropyl]methyl]-1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethylguanidine has a molecular weight of 419.41 g/mol, XLogP of 3.52, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-bromophenyl)cyclopropyl]methyl]-1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethylguanidine is sourced from PubChem (CID 111649846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).