2-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-(2-pyridin-3-ylethyl)guanidine

C20H25BrN4 — CID 111572863

IUPAC2-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-(2-pyridin-3-ylethyl)guanidine
SMILESCCN/C(=N\CC1(c2cccc(Br)c2)CC1)NCCc1cccnc1
InChIInChI=1S/C20H25BrN4/c1-2-23-19(24-12-8-16-5-4-11-22-14-16)25-15-20(9-10-20)17-6-3-7-18(21)13-17/h3-7,11,13-14H,2,8-10,12,15H2,1H3,(H2,23,24,25)
InChIKeyITYPNZXWCOWLTC-UHFFFAOYSA-N
MW401.35 g/mol
LogP3.67
Rot. Bonds7

About 2-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-(2-pyridin-3-ylethyl)guanidine

2-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-(2-pyridin-3-ylethyl)guanidine (PubChem CID 111572863) has the molecular formula C20H25BrN4 and a molecular weight of 401.35 g/mol. Its IUPAC name is 2-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-(2-pyridin-3-ylethyl)guanidine.

Molecular Properties

Compound Name2-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-(2-pyridin-3-ylethyl)guanidine
PubChem CID111572863
Molecular FormulaC20H25BrN4
Molecular Weight401.35 g/mol
Exact Mass400.13
IUPAC Name2-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-(2-pyridin-3-ylethyl)guanidine
SMILESCCN/C(=N\CC1(c2cccc(Br)c2)CC1)NCCc1cccnc1
InChIInChI=1S/C20H25BrN4/c1-2-23-19(24-12-8-16-5-4-11-22-14-16)25-15-20(9-10-20)17-6-3-7-18(21)13-17/h3-7,11,13-14H,2,8-10,12,15H2,1H3,(H2,23,24,25)
InChIKeyITYPNZXWCOWLTC-UHFFFAOYSA-N
XLogP3.67
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.35
LogP ≤ 53.67
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

2-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111572708
2-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-(3-imidazol-1-ylpropyl)guanidine;hydroiodide
CID 111572402
2-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine
CID 111572811
N-[2-[[N'-[[1-(3-bromophenyl)cyclopropyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111572624
2-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethylguanidine
CID 109393192
N-[2-[[N'-[[1-(3-bromophenyl)cyclopropyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111572637
2-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethylguanidine;hydroiodide
CID 109393191
2-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-cyclopropyl-3-ethylguanidine;hydroiodide
CID 111572766
2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111640065
1-ethyl-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111638875
2-[2-(3-chlorophenyl)ethyl]-1-ethyl-3-(2-pyridin-3-ylethyl)guanidine
CID 111358554
3-[2-[[N-ethyl-N'-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111634135

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-(2-pyridin-3-ylethyl)guanidine?
The IUPAC name of 2-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-(2-pyridin-3-ylethyl)guanidine (CID 111572863) is 2-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-(2-pyridin-3-ylethyl)guanidine.
What is the SMILES notation for 2-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-(2-pyridin-3-ylethyl)guanidine?
The canonical SMILES for 2-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-(2-pyridin-3-ylethyl)guanidine is CCN/C(=N\CC1(c2cccc(Br)c2)CC1)NCCc1cccnc1.
What is the InChIKey of 2-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-(2-pyridin-3-ylethyl)guanidine?
The InChIKey is ITYPNZXWCOWLTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrN4/c1-2-23-19(24-12-8-16-5-4-11-22-14-16)25-15-20(9-10-20)17-6-3-7-18(21)13-17/h3-7,11,13-14H,2,8-10,12,15H2,1H3,(H2,23,24,25).
What are the key properties of 2-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-(2-pyridin-3-ylethyl)guanidine?
2-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-(2-pyridin-3-ylethyl)guanidine has a molecular weight of 401.35 g/mol, XLogP of 3.67, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-(2-pyridin-3-ylethyl)guanidine is sourced from PubChem (CID 111572863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).