N-(4-acetyl-3-cyano-5-methylfuran-2-yl)-3-nitro-4-pyrrolidin-1-ylbenzamide

C19H18N4O5 — CID 108740298

IUPACN-(4-acetyl-3-cyano-5-methylfuran-2-yl)-3-nitro-4-pyrrolidin-1-ylbenzamide
SMILESCC(=O)c1c(C)oc(NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)c1C#N
InChIInChI=1S/C19H18N4O5/c1-11(24)17-12(2)28-19(14(17)10-20)21-18(25)13-5-6-15(16(9-13)23(26)27)22-7-3-4-8-22/h5-6,9H,3-4,7-8H2,1-2H3,(H,21,25)
InChIKeyFOVXVLNJTMPKLY-UHFFFAOYSA-N
MW382.38 g/mol
LogP3.42
Rot. Bonds5

About N-(4-acetyl-3-cyano-5-methylfuran-2-yl)-3-nitro-4-pyrrolidin-1-ylbenzamide

N-(4-acetyl-3-cyano-5-methylfuran-2-yl)-3-nitro-4-pyrrolidin-1-ylbenzamide (PubChem CID 108740298) has the molecular formula C19H18N4O5 and a molecular weight of 382.38 g/mol. Its IUPAC name is N-(4-acetyl-3-cyano-5-methylfuran-2-yl)-3-nitro-4-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound NameN-(4-acetyl-3-cyano-5-methylfuran-2-yl)-3-nitro-4-pyrrolidin-1-ylbenzamide
PubChem CID108740298
Molecular FormulaC19H18N4O5
Molecular Weight382.38 g/mol
Exact Mass382.13
IUPAC NameN-(4-acetyl-3-cyano-5-methylfuran-2-yl)-3-nitro-4-pyrrolidin-1-ylbenzamide
SMILESCC(=O)c1c(C)oc(NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)c1C#N
InChIInChI=1S/C19H18N4O5/c1-11(24)17-12(2)28-19(14(17)10-20)21-18(25)13-5-6-15(16(9-13)23(26)27)22-7-3-4-8-22/h5-6,9H,3-4,7-8H2,1-2H3,(H,21,25)
InChIKeyFOVXVLNJTMPKLY-UHFFFAOYSA-N
XLogP3.42
TPSA129.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.38
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

4-acetyl-5-methyl-2-[[4-(4-methylpiperazin-1-yl)-3-nitrobenzoyl]amino]furan-3-carboxamide
CID 108740637
N-(4-acetylphenyl)-4-(azepan-1-yl)-3-nitrobenzamide
CID 7406902
N'-[4-(azepan-1-yl)-3-nitrobenzoyl]-2-methylfuran-3-carbohydrazide
CID 9158258
N-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 22779082
N-(2-methyl-3-nitrophenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 26796727
3-nitro-4-piperidin-1-yl-N-propan-2-ylbenzamide
CID 4806694
N-[2-(methylcarbamoyl)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 34752127
3-nitro-N-(2-propan-2-ylpyrazol-3-yl)-4-pyrrolidin-1-ylbenzamide
CID 30182851
4-morpholin-4-yl-3-nitro-N-(4-piperidin-1-ylphenyl)benzamide
CID 4810767
N-(4-benzamidophenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 4510251
N-(4-carbamoylphenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 26253023
N-(4-acetyl-1,3-thiazol-2-yl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 55435383

Frequently Asked Questions

What is the IUPAC name of N-(4-acetyl-3-cyano-5-methylfuran-2-yl)-3-nitro-4-pyrrolidin-1-ylbenzamide?
The IUPAC name of N-(4-acetyl-3-cyano-5-methylfuran-2-yl)-3-nitro-4-pyrrolidin-1-ylbenzamide (CID 108740298) is N-(4-acetyl-3-cyano-5-methylfuran-2-yl)-3-nitro-4-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for N-(4-acetyl-3-cyano-5-methylfuran-2-yl)-3-nitro-4-pyrrolidin-1-ylbenzamide?
The canonical SMILES for N-(4-acetyl-3-cyano-5-methylfuran-2-yl)-3-nitro-4-pyrrolidin-1-ylbenzamide is CC(=O)c1c(C)oc(NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)c1C#N.
What is the InChIKey of N-(4-acetyl-3-cyano-5-methylfuran-2-yl)-3-nitro-4-pyrrolidin-1-ylbenzamide?
The InChIKey is FOVXVLNJTMPKLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O5/c1-11(24)17-12(2)28-19(14(17)10-20)21-18(25)13-5-6-15(16(9-13)23(26)27)22-7-3-4-8-22/h5-6,9H,3-4,7-8H2,1-2H3,(H,21,25).
What are the key properties of N-(4-acetyl-3-cyano-5-methylfuran-2-yl)-3-nitro-4-pyrrolidin-1-ylbenzamide?
N-(4-acetyl-3-cyano-5-methylfuran-2-yl)-3-nitro-4-pyrrolidin-1-ylbenzamide has a molecular weight of 382.38 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetyl-3-cyano-5-methylfuran-2-yl)-3-nitro-4-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 108740298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).