5-bromo-N-[(1-propan-2-ylpiperidin-1-ium-4-ylidene)amino]furan-2-carboxamide

C13H19BrN3O2+ — CID 6949114

IUPAC5-bromo-N-[(1-propan-2-ylpiperidin-1-ium-4-ylidene)amino]furan-2-carboxamide
SMILESCC(C)[NH+]1CCC(=NNC(=O)c2ccc(Br)o2)CC1
InChIInChI=1S/C13H18BrN3O2/c1-9(2)17-7-5-10(6-8-17)15-16-13(18)11-3-4-12(14)19-11/h3-4,9H,5-8H2,1-2H3,(H,16,18)/p+1
InChIKeyPBRGNNWWKOOVJF-UHFFFAOYSA-O
MW329.22 g/mol
LogP1.22
Rot. Bonds3

About 5-bromo-N-[(1-propan-2-ylpiperidin-1-ium-4-ylidene)amino]furan-2-carboxamide

5-bromo-N-[(1-propan-2-ylpiperidin-1-ium-4-ylidene)amino]furan-2-carboxamide (PubChem CID 6949114) has the molecular formula C13H19BrN3O2+ and a molecular weight of 329.22 g/mol. Its IUPAC name is 5-bromo-N-[(1-propan-2-ylpiperidin-1-ium-4-ylidene)amino]furan-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[(1-propan-2-ylpiperidin-1-ium-4-ylidene)amino]furan-2-carboxamide
PubChem CID6949114
Molecular FormulaC13H19BrN3O2+
Molecular Weight329.22 g/mol
Exact Mass328.07
IUPAC Name5-bromo-N-[(1-propan-2-ylpiperidin-1-ium-4-ylidene)amino]furan-2-carboxamide
SMILESCC(C)[NH+]1CCC(=NNC(=O)c2ccc(Br)o2)CC1
InChIInChI=1S/C13H18BrN3O2/c1-9(2)17-7-5-10(6-8-17)15-16-13(18)11-3-4-12(14)19-11/h3-4,9H,5-8H2,1-2H3,(H,16,18)/p+1
InChIKeyPBRGNNWWKOOVJF-UHFFFAOYSA-O
XLogP1.22
TPSA59.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.22
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-bromo-N-(2-methylpropylideneamino)furan-2-carboxamide
CID 4195211
N-(cyclooctylideneamino)-5-methylfuran-2-carboxamide
CID 3505482
5-bromo-N-[(2R)-2-[(5-bromofuran-2-carbonyl)amino]propyl]furan-2-carboxamide
CID 2292970
5-bromo-N-(1-cyclopropylethyl)furan-2-carboxamide
CID 60668708
5-bromo-N-(3-methyl-2-oxobutyl)furan-2-carboxamide
CID 64997202
2-[(5-bromofuran-2-carbonyl)amino]-2,3-dimethylbutanoic acid
CID 166201185
5-methyl-N'-(1-propan-2-yl-1,2,3,6-tetrahydropyridin-1-ium-4-yl)furan-2-carbohydrazide
CID 4744636
5-bromo-N-[(4-propan-2-yloxyphenyl)methylideneamino]furan-2-carboxamide
CID 27519009
5-bromo-N-(5-methylhexan-2-yl)furan-2-carboxamide
CID 55028916
methyl (2S)-2-[(5-bromofuran-2-carbonyl)amino]propanoate
CID 47337332
5-bromo-N-(4-hydroxybutan-2-yl)furan-2-carboxamide
CID 81049675
3-[(5-bromofuran-2-carbonyl)amino]butanoic acid
CID 43240633

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(1-propan-2-ylpiperidin-1-ium-4-ylidene)amino]furan-2-carboxamide?
The IUPAC name of 5-bromo-N-[(1-propan-2-ylpiperidin-1-ium-4-ylidene)amino]furan-2-carboxamide (CID 6949114) is 5-bromo-N-[(1-propan-2-ylpiperidin-1-ium-4-ylidene)amino]furan-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[(1-propan-2-ylpiperidin-1-ium-4-ylidene)amino]furan-2-carboxamide?
The canonical SMILES for 5-bromo-N-[(1-propan-2-ylpiperidin-1-ium-4-ylidene)amino]furan-2-carboxamide is CC(C)[NH+]1CCC(=NNC(=O)c2ccc(Br)o2)CC1.
What is the InChIKey of 5-bromo-N-[(1-propan-2-ylpiperidin-1-ium-4-ylidene)amino]furan-2-carboxamide?
The InChIKey is PBRGNNWWKOOVJF-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H18BrN3O2/c1-9(2)17-7-5-10(6-8-17)15-16-13(18)11-3-4-12(14)19-11/h3-4,9H,5-8H2,1-2H3,(H,16,18)/p+1.
What are the key properties of 5-bromo-N-[(1-propan-2-ylpiperidin-1-ium-4-ylidene)amino]furan-2-carboxamide?
5-bromo-N-[(1-propan-2-ylpiperidin-1-ium-4-ylidene)amino]furan-2-carboxamide has a molecular weight of 329.22 g/mol, XLogP of 1.22, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(1-propan-2-ylpiperidin-1-ium-4-ylidene)amino]furan-2-carboxamide is sourced from PubChem (CID 6949114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).