N-[1-(5-bromofuran-2-carbonyl)piperidin-4-yl]-3,4,5-trihydroxybenzamide

C17H17BrN2O6 — CID 108551489

IUPACN-[1-(5-bromofuran-2-carbonyl)piperidin-4-yl]-3,4,5-trihydroxybenzamide
SMILESO=C(NC1CCN(C(=O)c2ccc(Br)o2)CC1)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C17H17BrN2O6/c18-14-2-1-13(26-14)17(25)20-5-3-10(4-6-20)19-16(24)9-7-11(21)15(23)12(22)8-9/h1-2,7-8,10,21-23H,3-6H2,(H,19,24)
InChIKeyXAULBLGLKHKECZ-UHFFFAOYSA-N
MW425.24 g/mol
LogP2.19
Rot. Bonds3

About N-[1-(5-bromofuran-2-carbonyl)piperidin-4-yl]-3,4,5-trihydroxybenzamide

N-[1-(5-bromofuran-2-carbonyl)piperidin-4-yl]-3,4,5-trihydroxybenzamide (PubChem CID 108551489) has the molecular formula C17H17BrN2O6 and a molecular weight of 425.24 g/mol. Its IUPAC name is N-[1-(5-bromofuran-2-carbonyl)piperidin-4-yl]-3,4,5-trihydroxybenzamide.

Molecular Properties

Compound NameN-[1-(5-bromofuran-2-carbonyl)piperidin-4-yl]-3,4,5-trihydroxybenzamide
PubChem CID108551489
Molecular FormulaC17H17BrN2O6
Molecular Weight425.24 g/mol
Exact Mass424.03
IUPAC NameN-[1-(5-bromofuran-2-carbonyl)piperidin-4-yl]-3,4,5-trihydroxybenzamide
SMILESO=C(NC1CCN(C(=O)c2ccc(Br)o2)CC1)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C17H17BrN2O6/c18-14-2-1-13(26-14)17(25)20-5-3-10(4-6-20)19-16(24)9-7-11(21)15(23)12(22)8-9/h1-2,7-8,10,21-23H,3-6H2,(H,19,24)
InChIKeyXAULBLGLKHKECZ-UHFFFAOYSA-N
XLogP2.19
TPSA123.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.24
LogP ≤ 52.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

N-[1-(5-bromofuran-2-carbonyl)piperidin-4-yl]-3-hydroxybenzamide
CID 108558280
N-[1-(5-bromofuran-2-carbonyl)piperidin-4-yl]-2,4-dichlorobenzamide
CID 108564551
N-[1-(5-bromofuran-2-carbonyl)piperidin-4-yl]-3-methoxybenzamide
CID 108550325
(5-bromofuran-2-yl)-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 108545693
(5-bromofuran-2-yl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119560232
(5-bromofuran-2-yl)-[4-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119560231
3,4,5-trihydroxy-N-[1-(4-methylbenzoyl)piperidin-4-yl]benzamide
CID 108551461
5-bromo-N-[1-(furan-3-carbonyl)piperidin-4-yl]furan-2-carboxamide
CID 38198333
N-[1-(5-bromofuran-2-carbonyl)piperidin-4-yl]-2-chloro-6-fluorobenzamide
CID 108558645
5-bromo-N-[1-(4-tert-butylbenzoyl)piperidin-4-yl]furan-2-carboxamide
CID 108551736
N-[1-(5-bromofuran-2-carbonyl)piperidin-4-yl]pentanamide
CID 108555501
4-[(5-bromofuran-2-carbonyl)amino]-N,N-dimethylpiperidine-1-carboxamide
CID 108560310

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-bromofuran-2-carbonyl)piperidin-4-yl]-3,4,5-trihydroxybenzamide?
The IUPAC name of N-[1-(5-bromofuran-2-carbonyl)piperidin-4-yl]-3,4,5-trihydroxybenzamide (CID 108551489) is N-[1-(5-bromofuran-2-carbonyl)piperidin-4-yl]-3,4,5-trihydroxybenzamide.
What is the SMILES notation for N-[1-(5-bromofuran-2-carbonyl)piperidin-4-yl]-3,4,5-trihydroxybenzamide?
The canonical SMILES for N-[1-(5-bromofuran-2-carbonyl)piperidin-4-yl]-3,4,5-trihydroxybenzamide is O=C(NC1CCN(C(=O)c2ccc(Br)o2)CC1)c1cc(O)c(O)c(O)c1.
What is the InChIKey of N-[1-(5-bromofuran-2-carbonyl)piperidin-4-yl]-3,4,5-trihydroxybenzamide?
The InChIKey is XAULBLGLKHKECZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O6/c18-14-2-1-13(26-14)17(25)20-5-3-10(4-6-20)19-16(24)9-7-11(21)15(23)12(22)8-9/h1-2,7-8,10,21-23H,3-6H2,(H,19,24).
What are the key properties of N-[1-(5-bromofuran-2-carbonyl)piperidin-4-yl]-3,4,5-trihydroxybenzamide?
N-[1-(5-bromofuran-2-carbonyl)piperidin-4-yl]-3,4,5-trihydroxybenzamide has a molecular weight of 425.24 g/mol, XLogP of 2.19, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-bromofuran-2-carbonyl)piperidin-4-yl]-3,4,5-trihydroxybenzamide is sourced from PubChem (CID 108551489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).