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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Related Compounds

2-methyl-N-[3-(1-pentylpiperidin-4-yl)-1-benzofuran-5-yl]propanamide
CID 19064672
N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-nitrobenzamide
CID 42887586
N-[1-methyl-2-[2-(4-methylpiperidin-1-yl)ethyl]benzimidazol-5-yl]-3-nitrobenzamide
CID 4972043
N-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-3-nitrobenzamide
CID 111112812
3-nitro-N-[3-[(3-nitrobenzoyl)amino]phenyl]benzamide;hydrate
CID 45052608
N-[4-[(2-morpholin-4-ylacetyl)amino]phenyl]-3-nitrobenzamide
CID 16611977
5-[(3-nitrobenzoyl)amino]-N-propan-2-yl-2-pyrrolidin-1-ylbenzamide
CID 1063217
N-[1-ethyl-2-[(4-methylpiperazin-1-yl)methyl]benzimidazol-5-yl]-3-nitrobenzamide
CID 17236129
N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-3-nitrobenzamide
CID 1011635
3-[(3-nitrobenzoyl)amino]benzoic acid;hydrochloride
CID 67278750
propan-2-yl 3-[(3-nitrobenzoyl)amino]benzoate
CID 23849037
N-[(2R)-butan-2-yl]-5-[(3-nitrobenzoyl)amino]-2-pyrrolidin-1-ylbenzamide
CID 1059138

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).