2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine

C19H31BrN4O — CID 111223683

IUPAC2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine
SMILESCCN/C(=N\CC1CCN(c2ccc(Br)cc2)C1)NCCCOCC
InChIInChI=1S/C19H31BrN4O/c1-3-21-19(22-11-5-13-25-4-2)23-14-16-10-12-24(15-16)18-8-6-17(20)7-9-18/h6-9,16H,3-5,10-15H2,1-2H3,(H2,21,22,23)
InChIKeyCOLQLTVOURPBEZ-UHFFFAOYSA-N
MW411.39 g/mol
LogP3.26
Rot. Bonds9

About 2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine

2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine (PubChem CID 111223683) has the molecular formula C19H31BrN4O and a molecular weight of 411.39 g/mol. Its IUPAC name is 2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine.

Molecular Properties

Compound Name2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine
PubChem CID111223683
Molecular FormulaC19H31BrN4O
Molecular Weight411.39 g/mol
Exact Mass410.17
IUPAC Name2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine
SMILESCCN/C(=N\CC1CCN(c2ccc(Br)cc2)C1)NCCCOCC
InChIInChI=1S/C19H31BrN4O/c1-3-21-19(22-11-5-13-25-4-2)23-14-16-10-12-24(15-16)18-8-6-17(20)7-9-18/h6-9,16H,3-5,10-15H2,1-2H3,(H2,21,22,23)
InChIKeyCOLQLTVOURPBEZ-UHFFFAOYSA-N
XLogP3.26
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.39
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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
CID 110926517
2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1,3-diethylguanidine;hydroiodide
CID 110926516
N-[2-[[N'-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111927009
1-ethyl-3-(3-methoxypropyl)-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 110975598
2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1-cyclopropyl-3-ethylguanidine;hydroiodide
CID 110989532
1-(3-ethoxypropyl)-3-ethyl-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine
CID 111222955
2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1-cyclopentyl-3-ethylguanidine;hydroiodide
CID 110992842
2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1-butylguanidine
CID 111076708
1-(3-butoxypropyl)-3-ethyl-2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111239132
2-(cyclopropylmethyl)-1-(3-ethoxypropyl)-3-ethylguanidine
CID 111222685
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111393030
1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111971577

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine?
The IUPAC name of 2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine (CID 111223683) is 2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine.
What is the SMILES notation for 2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine?
The canonical SMILES for 2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine is CCN/C(=N\CC1CCN(c2ccc(Br)cc2)C1)NCCCOCC.
What is the InChIKey of 2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine?
The InChIKey is COLQLTVOURPBEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31BrN4O/c1-3-21-19(22-11-5-13-25-4-2)23-14-16-10-12-24(15-16)18-8-6-17(20)7-9-18/h6-9,16H,3-5,10-15H2,1-2H3,(H2,21,22,23).
What are the key properties of 2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine?
2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine has a molecular weight of 411.39 g/mol, XLogP of 3.26, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine is sourced from PubChem (CID 111223683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).