N-[3-[1-(2-methylpropyl)piperidin-4-yl]-1-benzofuran-5-yl]-3-nitrobenzamide

C24H27N3O4 — CID 19064680

IUPACN-[3-[1-(2-methylpropyl)piperidin-4-yl]-1-benzofuran-5-yl]-3-nitrobenzamide
SMILESCC(C)CN1CCC(c2coc3ccc(NC(=O)c4cccc([N+](=O)[O-])c4)cc23)CC1
InChIInChI=1S/C24H27N3O4/c1-16(2)14-26-10-8-17(9-11-26)22-15-31-23-7-6-19(13-21(22)23)25-24(28)18-4-3-5-20(12-18)27(29)30/h3-7,12-13,15-17H,8-11,14H2,1-2H3,(H,25,28)
InChIKeyGCSAGRCWQZLGRT-UHFFFAOYSA-N
MW421.50 g/mol
LogP5.43
Rot. Bonds6

About N-[3-[1-(2-methylpropyl)piperidin-4-yl]-1-benzofuran-5-yl]-3-nitrobenzamide

N-[3-[1-(2-methylpropyl)piperidin-4-yl]-1-benzofuran-5-yl]-3-nitrobenzamide (PubChem CID 19064680) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is N-[3-[1-(2-methylpropyl)piperidin-4-yl]-1-benzofuran-5-yl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[3-[1-(2-methylpropyl)piperidin-4-yl]-1-benzofuran-5-yl]-3-nitrobenzamide
PubChem CID19064680
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC NameN-[3-[1-(2-methylpropyl)piperidin-4-yl]-1-benzofuran-5-yl]-3-nitrobenzamide
SMILESCC(C)CN1CCC(c2coc3ccc(NC(=O)c4cccc([N+](=O)[O-])c4)cc23)CC1
InChIInChI=1S/C24H27N3O4/c1-16(2)14-26-10-8-17(9-11-26)22-15-31-23-7-6-19(13-21(22)23)25-24(28)18-4-3-5-20(12-18)27(29)30/h3-7,12-13,15-17H,8-11,14H2,1-2H3,(H,25,28)
InChIKeyGCSAGRCWQZLGRT-UHFFFAOYSA-N
XLogP5.43
TPSA88.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.50
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(2-methylpropyl)piperidin-4-yl]-1-benzofuran-5-yl]-3-nitrobenzamide?
The IUPAC name of N-[3-[1-(2-methylpropyl)piperidin-4-yl]-1-benzofuran-5-yl]-3-nitrobenzamide (CID 19064680) is N-[3-[1-(2-methylpropyl)piperidin-4-yl]-1-benzofuran-5-yl]-3-nitrobenzamide.
What is the SMILES notation for N-[3-[1-(2-methylpropyl)piperidin-4-yl]-1-benzofuran-5-yl]-3-nitrobenzamide?
The canonical SMILES for N-[3-[1-(2-methylpropyl)piperidin-4-yl]-1-benzofuran-5-yl]-3-nitrobenzamide is CC(C)CN1CCC(c2coc3ccc(NC(=O)c4cccc([N+](=O)[O-])c4)cc23)CC1.
What is the InChIKey of N-[3-[1-(2-methylpropyl)piperidin-4-yl]-1-benzofuran-5-yl]-3-nitrobenzamide?
The InChIKey is GCSAGRCWQZLGRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4/c1-16(2)14-26-10-8-17(9-11-26)22-15-31-23-7-6-19(13-21(22)23)25-24(28)18-4-3-5-20(12-18)27(29)30/h3-7,12-13,15-17H,8-11,14H2,1-2H3,(H,25,28).
What are the key properties of N-[3-[1-(2-methylpropyl)piperidin-4-yl]-1-benzofuran-5-yl]-3-nitrobenzamide?
N-[3-[1-(2-methylpropyl)piperidin-4-yl]-1-benzofuran-5-yl]-3-nitrobenzamide has a molecular weight of 421.50 g/mol, XLogP of 5.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-(2-methylpropyl)piperidin-4-yl]-1-benzofuran-5-yl]-3-nitrobenzamide is sourced from PubChem (CID 19064680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).