2-[(4-bromophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(3-morpholin-4-ylpropyl)guanidine

C21H29BrN4O2 — CID 111547815

IUPAC2-[(4-bromophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(3-morpholin-4-ylpropyl)guanidine
SMILESBrc1ccc(C/N=C(\NCCCN2CCOCC2)NCCc2ccco2)cc1
InChIInChI=1S/C21H29BrN4O2/c22-19-6-4-18(5-7-19)17-25-21(24-10-8-20-3-1-14-28-20)23-9-2-11-26-12-15-27-16-13-26/h1,3-7,14H,2,8-13,15-17H2,(H2,23,24,25)
InChIKeyBMMLKRQTMFTNIE-UHFFFAOYSA-N
MW449.39 g/mol
LogP3.04
Rot. Bonds9

About 2-[(4-bromophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(3-morpholin-4-ylpropyl)guanidine

2-[(4-bromophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(3-morpholin-4-ylpropyl)guanidine (PubChem CID 111547815) has the molecular formula C21H29BrN4O2 and a molecular weight of 449.39 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(3-morpholin-4-ylpropyl)guanidine.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(3-morpholin-4-ylpropyl)guanidine
PubChem CID111547815
Molecular FormulaC21H29BrN4O2
Molecular Weight449.39 g/mol
Exact Mass448.15
IUPAC Name2-[(4-bromophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(3-morpholin-4-ylpropyl)guanidine
SMILESBrc1ccc(C/N=C(\NCCCN2CCOCC2)NCCc2ccco2)cc1
InChIInChI=1S/C21H29BrN4O2/c22-19-6-4-18(5-7-19)17-25-21(24-10-8-20-3-1-14-28-20)23-9-2-11-26-12-15-27-16-13-26/h1,3-7,14H,2,8-13,15-17H2,(H2,23,24,25)
InChIKeyBMMLKRQTMFTNIE-UHFFFAOYSA-N
XLogP3.04
TPSA62.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.39
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(4-bromophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111753600
1-[2-(furan-2-yl)ethyl]-2-(furan-2-ylmethyl)-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110938477
2-benzyl-1-[2-(furan-2-yl)ethyl]-3-(2-morpholin-4-ylethyl)guanidine
CID 111187993
2-(1,3-benzodioxol-5-ylmethyl)-1-[2-(furan-2-yl)ethyl]-3-(3-morpholin-4-ylpropyl)guanidine
CID 111353328
1-[2-(furan-2-yl)ethyl]-3-(3-morpholin-4-ylpropyl)-2-propylguanidine
CID 111226057
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111356665
1-[2-(furan-2-yl)ethyl]-3-(2-morpholin-4-ylethyl)-2-[[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]guanidine
CID 110052112
1-[2-(furan-2-yl)ethyl]-2-(3-methoxypropyl)-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110975840
1-[2-(furan-2-yl)ethyl]-3-(2-morpholin-4-ylethyl)-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111777239
1-[2-(furan-2-yl)ethyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111355359
1-[2-(furan-2-yl)ethyl]-3-(2-morpholin-4-ylethyl)-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111777429
1-[2-(furan-2-yl)ethyl]-3-(3-morpholin-4-ylpropyl)-2-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111556159

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(3-morpholin-4-ylpropyl)guanidine?
The IUPAC name of 2-[(4-bromophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(3-morpholin-4-ylpropyl)guanidine (CID 111547815) is 2-[(4-bromophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(3-morpholin-4-ylpropyl)guanidine.
What is the SMILES notation for 2-[(4-bromophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(3-morpholin-4-ylpropyl)guanidine?
The canonical SMILES for 2-[(4-bromophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(3-morpholin-4-ylpropyl)guanidine is Brc1ccc(C/N=C(\NCCCN2CCOCC2)NCCc2ccco2)cc1.
What is the InChIKey of 2-[(4-bromophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(3-morpholin-4-ylpropyl)guanidine?
The InChIKey is BMMLKRQTMFTNIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29BrN4O2/c22-19-6-4-18(5-7-19)17-25-21(24-10-8-20-3-1-14-28-20)23-9-2-11-26-12-15-27-16-13-26/h1,3-7,14H,2,8-13,15-17H2,(H2,23,24,25).
What are the key properties of 2-[(4-bromophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(3-morpholin-4-ylpropyl)guanidine?
2-[(4-bromophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(3-morpholin-4-ylpropyl)guanidine has a molecular weight of 449.39 g/mol, XLogP of 3.04, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(3-morpholin-4-ylpropyl)guanidine is sourced from PubChem (CID 111547815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).