1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide

C18H30BrIN4 — CID 111181128

IUPAC1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)C)NCC1CCN(c2cccc(Br)c2)C1.I
InChIInChI=1S/C18H29BrN4.HI/c1-4-20-18(21-11-14(2)3)22-12-15-8-9-23(13-15)17-7-5-6-16(19)10-17;/h5-7,10,14-15H,4,8-9,11-13H2,1-3H3,(H2,20,21,22);1H
InChIKeyQDYQSNYIDCZBAX-UHFFFAOYSA-N
MW509.27 g/mol
LogP4.10
Rot. Bonds6

About 1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide

1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide (PubChem CID 111181128) has the molecular formula C18H30BrIN4 and a molecular weight of 509.27 g/mol. Its IUPAC name is 1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide
PubChem CID111181128
Molecular FormulaC18H30BrIN4
Molecular Weight509.27 g/mol
Exact Mass508.07
IUPAC Name1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)C)NCC1CCN(c2cccc(Br)c2)C1.I
InChIInChI=1S/C18H29BrN4.HI/c1-4-20-18(21-11-14(2)3)22-12-15-8-9-23(13-15)17-7-5-6-16(19)10-17;/h5-7,10,14-15H,4,8-9,11-13H2,1-3H3,(H2,20,21,22);1H
InChIKeyQDYQSNYIDCZBAX-UHFFFAOYSA-N
XLogP4.10
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.27
LogP ≤ 54.10
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

1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-ethyl-2-(2-methylpropyl)guanidine
CID 111180019
1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine
CID 111259381
1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111522495
1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 110977293
1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-propylguanidine
CID 111226302
N-[2-[[N'-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111927071
1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111962038
2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
CID 111190491
1-ethyl-2-(2-morpholin-4-ylpropyl)-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
CID 111021701
N-[2-[[N'-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111927072
1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-(3-methylbutan-2-yl)urea
CID 60583748
1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(oxolan-3-ylmethyl)guanidine
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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide (CID 111181128) is 1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide is CCN/C(=N\CC(C)C)NCC1CCN(c2cccc(Br)c2)C1.I.
What is the InChIKey of 1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide?
The InChIKey is QDYQSNYIDCZBAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29BrN4.HI/c1-4-20-18(21-11-14(2)3)22-12-15-8-9-23(13-15)17-7-5-6-16(19)10-17;/h5-7,10,14-15H,4,8-9,11-13H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide?
1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide has a molecular weight of 509.27 g/mol, XLogP of 4.10, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111181128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).