5-bromo-N-[4-(4-methylpiperidin-1-yl)phenyl]furan-2-carboxamide

C17H19BrN2O2 — CID 1264178

IUPAC5-bromo-N-[4-(4-methylpiperidin-1-yl)phenyl]furan-2-carboxamide
SMILESCC1CCN(c2ccc(NC(=O)c3ccc(Br)o3)cc2)CC1
InChIInChI=1S/C17H19BrN2O2/c1-12-8-10-20(11-9-12)14-4-2-13(3-5-14)19-17(21)15-6-7-16(18)22-15/h2-7,12H,8-11H2,1H3,(H,19,21)
InChIKeyYSGIJDKVKDPEFS-UHFFFAOYSA-N
MW363.26 g/mol
LogP4.53
Rot. Bonds3

About 5-bromo-N-[4-(4-methylpiperidin-1-yl)phenyl]furan-2-carboxamide

5-bromo-N-[4-(4-methylpiperidin-1-yl)phenyl]furan-2-carboxamide (PubChem CID 1264178) has the molecular formula C17H19BrN2O2 and a molecular weight of 363.26 g/mol. Its IUPAC name is 5-bromo-N-[4-(4-methylpiperidin-1-yl)phenyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[4-(4-methylpiperidin-1-yl)phenyl]furan-2-carboxamide
PubChem CID1264178
Molecular FormulaC17H19BrN2O2
Molecular Weight363.26 g/mol
Exact Mass362.06
IUPAC Name5-bromo-N-[4-(4-methylpiperidin-1-yl)phenyl]furan-2-carboxamide
SMILESCC1CCN(c2ccc(NC(=O)c3ccc(Br)o3)cc2)CC1
InChIInChI=1S/C17H19BrN2O2/c1-12-8-10-20(11-9-12)14-4-2-13(3-5-14)19-17(21)15-6-7-16(18)22-15/h2-7,12H,8-11H2,1H3,(H,19,21)
InChIKeyYSGIJDKVKDPEFS-UHFFFAOYSA-N
XLogP4.53
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.26
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[4-(4-methylpiperidin-1-yl)phenyl]furan-2-carboxamide?
The IUPAC name of 5-bromo-N-[4-(4-methylpiperidin-1-yl)phenyl]furan-2-carboxamide (CID 1264178) is 5-bromo-N-[4-(4-methylpiperidin-1-yl)phenyl]furan-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[4-(4-methylpiperidin-1-yl)phenyl]furan-2-carboxamide?
The canonical SMILES for 5-bromo-N-[4-(4-methylpiperidin-1-yl)phenyl]furan-2-carboxamide is CC1CCN(c2ccc(NC(=O)c3ccc(Br)o3)cc2)CC1.
What is the InChIKey of 5-bromo-N-[4-(4-methylpiperidin-1-yl)phenyl]furan-2-carboxamide?
The InChIKey is YSGIJDKVKDPEFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2O2/c1-12-8-10-20(11-9-12)14-4-2-13(3-5-14)19-17(21)15-6-7-16(18)22-15/h2-7,12H,8-11H2,1H3,(H,19,21).
What are the key properties of 5-bromo-N-[4-(4-methylpiperidin-1-yl)phenyl]furan-2-carboxamide?
5-bromo-N-[4-(4-methylpiperidin-1-yl)phenyl]furan-2-carboxamide has a molecular weight of 363.26 g/mol, XLogP of 4.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[4-(4-methylpiperidin-1-yl)phenyl]furan-2-carboxamide is sourced from PubChem (CID 1264178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).