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

C16H25BrN4 — CID 110926517

IUPAC2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1,3-diethylguanidine
SMILESCCNC(=NCC1CCN(c2ccc(Br)cc2)C1)NCC
InChIInChI=1S/C16H25BrN4/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)
InChIKeyVAHYCQDDVKSTGZ-UHFFFAOYSA-N
MW353.31 g/mol
LogP2.85
Rot. Bonds5

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

2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1,3-diethylguanidine (PubChem CID 110926517) has the molecular formula C16H25BrN4 and a molecular weight of 353.31 g/mol. Its IUPAC name is 2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1,3-diethylguanidine.

Molecular Properties

Compound Name2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1,3-diethylguanidine
PubChem CID110926517
Molecular FormulaC16H25BrN4
Molecular Weight353.31 g/mol
Exact Mass352.13
IUPAC Name2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1,3-diethylguanidine
SMILESCCNC(=NCC1CCN(c2ccc(Br)cc2)C1)NCC
InChIInChI=1S/C16H25BrN4/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)
InChIKeyVAHYCQDDVKSTGZ-UHFFFAOYSA-N
XLogP2.85
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.31
LogP ≤ 52.85
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-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1,3-diethylguanidine;hydroiodide
CID 110926516
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
2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine
CID 111223683
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-(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-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1-butylguanidine
CID 111076708
1-ethyl-3-(4-hydroxycyclohexyl)-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
CID 111189904
1-cyclopentyl-3-ethyl-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
CID 110991739
2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111188307
2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
CID 111190491

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1,3-diethylguanidine?
The IUPAC name of 2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1,3-diethylguanidine (CID 110926517) is 2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1,3-diethylguanidine.
What is the SMILES notation for 2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1,3-diethylguanidine?
The canonical SMILES for 2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1,3-diethylguanidine is CCNC(=NCC1CCN(c2ccc(Br)cc2)C1)NCC.
What is the InChIKey of 2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1,3-diethylguanidine?
The InChIKey is VAHYCQDDVKSTGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrN4/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).
What are the key properties of 2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1,3-diethylguanidine?
2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1,3-diethylguanidine has a molecular weight of 353.31 g/mol, XLogP of 2.85, 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 is sourced from PubChem (CID 110926517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).