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

C17H22BrN3O — CID 111753522

IUPAC2-[(4-bromophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-propan-2-ylguanidine
SMILESCC(C)N/C(=N/Cc1ccc(Br)cc1)NCCc1ccco1
InChIInChI=1S/C17H22BrN3O/c1-13(2)21-17(19-10-9-16-4-3-11-22-16)20-12-14-5-7-15(18)8-6-14/h3-8,11,13H,9-10,12H2,1-2H3,(H2,19,20,21)
InChIKeyHOVHTRYZQQEDCN-UHFFFAOYSA-N
MW364.29 g/mol
LogP3.73
Rot. Bonds6

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

2-[(4-bromophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-propan-2-ylguanidine (PubChem CID 111753522) has the molecular formula C17H22BrN3O and a molecular weight of 364.29 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-propan-2-ylguanidine.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-propan-2-ylguanidine
PubChem CID111753522
Molecular FormulaC17H22BrN3O
Molecular Weight364.29 g/mol
Exact Mass363.09
IUPAC Name2-[(4-bromophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-propan-2-ylguanidine
SMILESCC(C)N/C(=N/Cc1ccc(Br)cc1)NCCc1ccco1
InChIInChI=1S/C17H22BrN3O/c1-13(2)21-17(19-10-9-16-4-3-11-22-16)20-12-14-5-7-15(18)8-6-14/h3-8,11,13H,9-10,12H2,1-2H3,(H2,19,20,21)
InChIKeyHOVHTRYZQQEDCN-UHFFFAOYSA-N
XLogP3.73
TPSA49.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.29
LogP ≤ 53.73
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-[(4-bromophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(4-propan-2-yloxybutyl)guanidine
CID 110051432
2-[(4-bromophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide
CID 111548560
2-[(4-bromophenyl)methyl]-1-(4-ethoxybutyl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 111753879
2-[(4-bromophenyl)methyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[2-(furan-2-yl)ethyl]guanidine
CID 111753957
1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-(furan-2-ylmethyl)guanidine
CID 111491446
2-[(4-bromophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111753600
2-[(4-fluorophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methylpropyl)guanidine;hydroiodide
CID 111753590
2-[(4-bromophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(3-morpholin-4-ylpropyl)guanidine
CID 111547815
1-[2-(furan-2-yl)ethyl]-2-(furan-2-ylmethyl)-3-(2-methylpropyl)guanidine
CID 111491474
1-[5-(diethylamino)pentan-2-yl]-3-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111761272
1-ethyl-2-(furan-2-ylmethyl)-3-propan-2-ylguanidine;hydroiodide
CID 111126807
1-[2-(furan-2-yl)ethyl]-3-(furan-2-ylmethyl)-2-[(4-methoxyphenyl)methyl]guanidine
CID 111491358

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-propan-2-ylguanidine?
The IUPAC name of 2-[(4-bromophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-propan-2-ylguanidine (CID 111753522) is 2-[(4-bromophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-propan-2-ylguanidine.
What is the SMILES notation for 2-[(4-bromophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-propan-2-ylguanidine?
The canonical SMILES for 2-[(4-bromophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-propan-2-ylguanidine is CC(C)N/C(=N/Cc1ccc(Br)cc1)NCCc1ccco1.
What is the InChIKey of 2-[(4-bromophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-propan-2-ylguanidine?
The InChIKey is HOVHTRYZQQEDCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrN3O/c1-13(2)21-17(19-10-9-16-4-3-11-22-16)20-12-14-5-7-15(18)8-6-14/h3-8,11,13H,9-10,12H2,1-2H3,(H2,19,20,21).
What are the key properties of 2-[(4-bromophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-propan-2-ylguanidine?
2-[(4-bromophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-propan-2-ylguanidine has a molecular weight of 364.29 g/mol, XLogP of 3.73, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-propan-2-ylguanidine is sourced from PubChem (CID 111753522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).