2-[(4-bromophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(4-propan-2-yloxybutyl)guanidine

C21H30BrN3O2 — CID 110051432

IUPAC2-[(4-bromophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(4-propan-2-yloxybutyl)guanidine
SMILESCC(C)OCCCCN/C(=N\Cc1ccc(Br)cc1)NCCc1ccco1
InChIInChI=1S/C21H30BrN3O2/c1-17(2)26-14-4-3-12-23-21(24-13-11-20-6-5-15-27-20)25-16-18-7-9-19(22)10-8-18/h5-10,15,17H,3-4,11-14,16H2,1-2H3,(H2,23,24,25)
InChIKeySVBUMKYGYVGXFF-UHFFFAOYSA-N
MW436.39 g/mol
LogP4.53
Rot. Bonds11

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

2-[(4-bromophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(4-propan-2-yloxybutyl)guanidine (PubChem CID 110051432) has the molecular formula C21H30BrN3O2 and a molecular weight of 436.39 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(4-propan-2-yloxybutyl)guanidine.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(4-propan-2-yloxybutyl)guanidine
PubChem CID110051432
Molecular FormulaC21H30BrN3O2
Molecular Weight436.39 g/mol
Exact Mass435.15
IUPAC Name2-[(4-bromophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(4-propan-2-yloxybutyl)guanidine
SMILESCC(C)OCCCCN/C(=N\Cc1ccc(Br)cc1)NCCc1ccco1
InChIInChI=1S/C21H30BrN3O2/c1-17(2)26-14-4-3-12-23-21(24-13-11-20-6-5-15-27-20)25-16-18-7-9-19(22)10-8-18/h5-10,15,17H,3-4,11-14,16H2,1-2H3,(H2,23,24,25)
InChIKeySVBUMKYGYVGXFF-UHFFFAOYSA-N
XLogP4.53
TPSA58.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.39
LogP ≤ 54.53
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-[(4-bromophenyl)methyl]-1-(4-ethoxybutyl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 111753879
2-[(4-bromophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-propan-2-ylguanidine
CID 111753522
1-[2-(furan-2-yl)ethyl]-3-(4-methoxybutyl)-2-[(4-methoxyphenyl)methyl]guanidine
CID 111842082
1-[2-(furan-2-yl)ethyl]-2-methyl-3-(3-propan-2-yloxypropyl)guanidine
CID 111246575
1-(4-ethoxybutyl)-3-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]guanidine
CID 111842084
2-[(4-bromophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide
CID 111548560
2-[(4-bromophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(3-morpholin-4-ylpropyl)guanidine
CID 111547815
2-[(4-bromophenyl)methyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[2-(furan-2-yl)ethyl]guanidine
CID 111753957
2-benzyl-1-[2-(furan-2-yl)ethyl]-3-(6-hydroxyhexyl)guanidine;hydroiodide
CID 110052755
2-[(4-bromophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111753600
1-(3-butoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111769882
4-[[[(3-ethoxypropylamino)-[2-(furan-2-yl)ethylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111354862

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(4-propan-2-yloxybutyl)guanidine?
The IUPAC name of 2-[(4-bromophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(4-propan-2-yloxybutyl)guanidine (CID 110051432) is 2-[(4-bromophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(4-propan-2-yloxybutyl)guanidine.
What is the SMILES notation for 2-[(4-bromophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(4-propan-2-yloxybutyl)guanidine?
The canonical SMILES for 2-[(4-bromophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(4-propan-2-yloxybutyl)guanidine is CC(C)OCCCCN/C(=N\Cc1ccc(Br)cc1)NCCc1ccco1.
What is the InChIKey of 2-[(4-bromophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(4-propan-2-yloxybutyl)guanidine?
The InChIKey is SVBUMKYGYVGXFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30BrN3O2/c1-17(2)26-14-4-3-12-23-21(24-13-11-20-6-5-15-27-20)25-16-18-7-9-19(22)10-8-18/h5-10,15,17H,3-4,11-14,16H2,1-2H3,(H2,23,24,25).
What are the key properties of 2-[(4-bromophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(4-propan-2-yloxybutyl)guanidine?
2-[(4-bromophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(4-propan-2-yloxybutyl)guanidine has a molecular weight of 436.39 g/mol, XLogP of 4.53, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(4-propan-2-yloxybutyl)guanidine is sourced from PubChem (CID 110051432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).