2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1,3-diethylguanidine;hydroiodide

C16H26BrIN4 — CID 110926516

IUPAC2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1,3-diethylguanidine;hydroiodide
SMILESCCNC(=NCC1CCN(c2ccc(Br)cc2)C1)NCC.I
InChIInChI=1S/C16H25BrN4.HI/c1-3-18-16(19-4-2)20-11-13-9-10-21(12-13)15-7-5-14(17)6-8-15;/h5-8,13H,3-4,9-12H2,1-2H3,(H2,18,19,20);1H
InChIKeyUARKJRZSBUUMHE-UHFFFAOYSA-N
MW481.22 g/mol
LogP3.47
Rot. Bonds5

About 2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1,3-diethylguanidine;hydroiodide

2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1,3-diethylguanidine;hydroiodide (PubChem CID 110926516) has the molecular formula C16H26BrIN4 and a molecular weight of 481.22 g/mol. Its IUPAC name is 2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1,3-diethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1,3-diethylguanidine;hydroiodide
PubChem CID110926516
Molecular FormulaC16H26BrIN4
Molecular Weight481.22 g/mol
Exact Mass480.04
IUPAC Name2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1,3-diethylguanidine;hydroiodide
SMILESCCNC(=NCC1CCN(c2ccc(Br)cc2)C1)NCC.I
InChIInChI=1S/C16H25BrN4.HI/c1-3-18-16(19-4-2)20-11-13-9-10-21(12-13)15-7-5-14(17)6-8-15;/h5-8,13H,3-4,9-12H2,1-2H3,(H2,18,19,20);1H
InChIKeyUARKJRZSBUUMHE-UHFFFAOYSA-N
XLogP3.47
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.22
LogP ≤ 53.47
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1,3-diethylguanidine
CID 110926517
2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1-cyclopropyl-3-ethylguanidine;hydroiodide
CID 110989532
2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1-cyclopentyl-3-ethylguanidine;hydroiodide
CID 110992842
N-[2-[[N'-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111927009
2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine
CID 111223683
2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111140512
1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 119150551
2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
CID 111190491
2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1-butylguanidine
CID 111076708
1-ethyl-3-(4-hydroxycyclohexyl)-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
CID 111189904
2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1-(3-methylbutyl)guanidine;hydroiodide
CID 111076705
1-ethyl-3-(3-methoxypropyl)-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 110975598

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1,3-diethylguanidine;hydroiodide?
The IUPAC name of 2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1,3-diethylguanidine;hydroiodide (CID 110926516) is 2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1,3-diethylguanidine;hydroiodide.
What is the SMILES notation for 2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1,3-diethylguanidine;hydroiodide?
The canonical SMILES for 2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1,3-diethylguanidine;hydroiodide is CCNC(=NCC1CCN(c2ccc(Br)cc2)C1)NCC.I.
What is the InChIKey of 2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1,3-diethylguanidine;hydroiodide?
The InChIKey is UARKJRZSBUUMHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrN4.HI/c1-3-18-16(19-4-2)20-11-13-9-10-21(12-13)15-7-5-14(17)6-8-15;/h5-8,13H,3-4,9-12H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of 2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1,3-diethylguanidine;hydroiodide?
2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1,3-diethylguanidine;hydroiodide has a molecular weight of 481.22 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1,3-diethylguanidine;hydroiodide is sourced from PubChem (CID 110926516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).