5-[(2-bromophenoxy)methyl]-N-(4-methylpiperazin-4-ium-1-yl)furan-2-carboxamide

C17H21BrN3O3+ — CID 4748985

IUPAC5-[(2-bromophenoxy)methyl]-N-(4-methylpiperazin-4-ium-1-yl)furan-2-carboxamide
SMILESC[NH+]1CCN(NC(=O)c2ccc(COc3ccccc3Br)o2)CC1
InChIInChI=1S/C17H20BrN3O3/c1-20-8-10-21(11-9-20)19-17(22)16-7-6-13(24-16)12-23-15-5-3-2-4-14(15)18/h2-7H,8-12H2,1H3,(H,19,22)/p+1
InChIKeyBTIXOVJULJCUQC-UHFFFAOYSA-O
MW395.28 g/mol
LogP1.10
Rot. Bonds5

About 5-[(2-bromophenoxy)methyl]-N-(4-methylpiperazin-4-ium-1-yl)furan-2-carboxamide

5-[(2-bromophenoxy)methyl]-N-(4-methylpiperazin-4-ium-1-yl)furan-2-carboxamide (PubChem CID 4748985) has the molecular formula C17H21BrN3O3+ and a molecular weight of 395.28 g/mol. Its IUPAC name is 5-[(2-bromophenoxy)methyl]-N-(4-methylpiperazin-4-ium-1-yl)furan-2-carboxamide.

Molecular Properties

Compound Name5-[(2-bromophenoxy)methyl]-N-(4-methylpiperazin-4-ium-1-yl)furan-2-carboxamide
PubChem CID4748985
Molecular FormulaC17H21BrN3O3+
Molecular Weight395.28 g/mol
Exact Mass394.08
IUPAC Name5-[(2-bromophenoxy)methyl]-N-(4-methylpiperazin-4-ium-1-yl)furan-2-carboxamide
SMILESC[NH+]1CCN(NC(=O)c2ccc(COc3ccccc3Br)o2)CC1
InChIInChI=1S/C17H20BrN3O3/c1-20-8-10-21(11-9-20)19-17(22)16-7-6-13(24-16)12-23-15-5-3-2-4-14(15)18/h2-7H,8-12H2,1H3,(H,19,22)/p+1
InChIKeyBTIXOVJULJCUQC-UHFFFAOYSA-O
XLogP1.10
TPSA59.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.28
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(2-methoxyphenoxy)methyl]-N-(4-methylpiperazin-1-yl)furan-2-carboxamide
CID 3542536
N-(4-acetamidophenyl)-5-[(2-bromophenoxy)methyl]furan-2-carboxamide
CID 1002606
5-[(2-bromophenoxy)methyl]-N-(2-hydroxyethyl)furan-2-carboxamide
CID 19450276
5-[(2-bromophenoxy)methyl]-N-(2-methoxyphenyl)furan-2-carboxamide
CID 1012463
5-[(2-bromophenoxy)methyl]-N-(3-ethoxypropyl)furan-2-carboxamide
CID 19450396
4-[[5-[(2-bromophenoxy)methyl]furan-2-carbonyl]amino]-1-methylpyrazole-5-carboxylic acid
CID 19406021
5-[(2-bromophenoxy)methyl]-N-(4-morpholin-4-ylsulfonylphenyl)furan-2-carboxamide
CID 19450312
5-[(2-bromophenoxy)methyl]-N-(2,3-dimethylphenyl)furan-2-carboxamide
CID 19448612
5-[(2-bromophenoxy)methyl]-N-[5-[(dimethylamino)methyl]-1H-pyrazol-3-yl]furan-2-carboxamide
CID 95755081
5-[(2-bromophenoxy)methyl]-N-quinolin-8-ylfuran-2-carboxamide
CID 35325335
5-[(2-bromophenoxy)methyl]-N-[2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]furan-2-carboxamide
CID 110279752
5-[(2-bromophenoxy)methyl]-N-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]furan-2-carboxamide
CID 95744203

Frequently Asked Questions

What is the IUPAC name of 5-[(2-bromophenoxy)methyl]-N-(4-methylpiperazin-4-ium-1-yl)furan-2-carboxamide?
The IUPAC name of 5-[(2-bromophenoxy)methyl]-N-(4-methylpiperazin-4-ium-1-yl)furan-2-carboxamide (CID 4748985) is 5-[(2-bromophenoxy)methyl]-N-(4-methylpiperazin-4-ium-1-yl)furan-2-carboxamide.
What is the SMILES notation for 5-[(2-bromophenoxy)methyl]-N-(4-methylpiperazin-4-ium-1-yl)furan-2-carboxamide?
The canonical SMILES for 5-[(2-bromophenoxy)methyl]-N-(4-methylpiperazin-4-ium-1-yl)furan-2-carboxamide is C[NH+]1CCN(NC(=O)c2ccc(COc3ccccc3Br)o2)CC1.
What is the InChIKey of 5-[(2-bromophenoxy)methyl]-N-(4-methylpiperazin-4-ium-1-yl)furan-2-carboxamide?
The InChIKey is BTIXOVJULJCUQC-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H20BrN3O3/c1-20-8-10-21(11-9-20)19-17(22)16-7-6-13(24-16)12-23-15-5-3-2-4-14(15)18/h2-7H,8-12H2,1H3,(H,19,22)/p+1.
What are the key properties of 5-[(2-bromophenoxy)methyl]-N-(4-methylpiperazin-4-ium-1-yl)furan-2-carboxamide?
5-[(2-bromophenoxy)methyl]-N-(4-methylpiperazin-4-ium-1-yl)furan-2-carboxamide has a molecular weight of 395.28 g/mol, XLogP of 1.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-bromophenoxy)methyl]-N-(4-methylpiperazin-4-ium-1-yl)furan-2-carboxamide is sourced from PubChem (CID 4748985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).