N-[[4-(butan-2-ylcarbamoyl)phenyl]methyl]-5-nitrofuran-2-carboxamide

C17H19N3O5 — CID 51082850

IUPACN-[[4-(butan-2-ylcarbamoyl)phenyl]methyl]-5-nitrofuran-2-carboxamide
SMILESCCC(C)NC(=O)c1ccc(CNC(=O)c2ccc([N+](=O)[O-])o2)cc1
InChIInChI=1S/C17H19N3O5/c1-3-11(2)19-16(21)13-6-4-12(5-7-13)10-18-17(22)14-8-9-15(25-14)20(23)24/h4-9,11H,3,10H2,1-2H3,(H,18,22)(H,19,21)
InChIKeyXYTIIOOEORLRRM-UHFFFAOYSA-N
MW345.36 g/mol
LogP2.65
Rot. Bonds7

About N-[[4-(butan-2-ylcarbamoyl)phenyl]methyl]-5-nitrofuran-2-carboxamide

N-[[4-(butan-2-ylcarbamoyl)phenyl]methyl]-5-nitrofuran-2-carboxamide (PubChem CID 51082850) has the molecular formula C17H19N3O5 and a molecular weight of 345.36 g/mol. Its IUPAC name is N-[[4-(butan-2-ylcarbamoyl)phenyl]methyl]-5-nitrofuran-2-carboxamide.

Molecular Properties

Compound NameN-[[4-(butan-2-ylcarbamoyl)phenyl]methyl]-5-nitrofuran-2-carboxamide
PubChem CID51082850
Molecular FormulaC17H19N3O5
Molecular Weight345.36 g/mol
Exact Mass345.13
IUPAC NameN-[[4-(butan-2-ylcarbamoyl)phenyl]methyl]-5-nitrofuran-2-carboxamide
SMILESCCC(C)NC(=O)c1ccc(CNC(=O)c2ccc([N+](=O)[O-])o2)cc1
InChIInChI=1S/C17H19N3O5/c1-3-11(2)19-16(21)13-6-4-12(5-7-13)10-18-17(22)14-8-9-15(25-14)20(23)24/h4-9,11H,3,10H2,1-2H3,(H,18,22)(H,19,21)
InChIKeyXYTIIOOEORLRRM-UHFFFAOYSA-N
XLogP2.65
TPSA114.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 52.65
H-Bond Donors ≤ 52
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

N-butan-2-yl-5-nitrofuran-2-carboxamide
CID 4273319
N-[[4-[[(2S)-butan-2-yl]carbamoyl]phenyl]methyl]-5-methylfuran-2-carboxamide
CID 94197302
N-[[4-(butan-2-ylcarbamoyl)phenyl]methyl]furan-2-carboxamide
CID 47043267
N-[[4-[[(2S)-butan-2-yl]carbamoyl]phenyl]methyl]furan-2-carboxamide
CID 94197370
4-[[(4-bromobenzoyl)amino]methyl]-N-butan-2-ylbenzamide
CID 4278402
N-[(4-chlorophenyl)methyl]-5-nitrofuran-2-carboxamide
CID 17146050
N-[[4-[[(2R)-butan-2-yl]carbamoyl]phenyl]methyl]-3-methyl-1,2-oxazole-5-carboxamide
CID 94197268
N-[[4-[[(2R)-butan-2-yl]carbamoyl]phenyl]methyl]-2-methylfuran-3-carboxamide
CID 94183070
N-butan-2-yl-4-(sulfanylmethyl)benzamide
CID 156809671
5-nitro-N-[3-oxo-3-(propan-2-ylamino)propyl]furan-2-carboxamide
CID 112759087
N-[[4-[[(2R)-butan-2-yl]carbamoyl]phenyl]methyl]thiophene-3-carboxamide
CID 94197249
N-[(3-methylphenyl)methyl]-5-nitrofuran-2-carboxamide
CID 34164755

Frequently Asked Questions

What is the IUPAC name of N-[[4-(butan-2-ylcarbamoyl)phenyl]methyl]-5-nitrofuran-2-carboxamide?
The IUPAC name of N-[[4-(butan-2-ylcarbamoyl)phenyl]methyl]-5-nitrofuran-2-carboxamide (CID 51082850) is N-[[4-(butan-2-ylcarbamoyl)phenyl]methyl]-5-nitrofuran-2-carboxamide.
What is the SMILES notation for N-[[4-(butan-2-ylcarbamoyl)phenyl]methyl]-5-nitrofuran-2-carboxamide?
The canonical SMILES for N-[[4-(butan-2-ylcarbamoyl)phenyl]methyl]-5-nitrofuran-2-carboxamide is CCC(C)NC(=O)c1ccc(CNC(=O)c2ccc([N+](=O)[O-])o2)cc1.
What is the InChIKey of N-[[4-(butan-2-ylcarbamoyl)phenyl]methyl]-5-nitrofuran-2-carboxamide?
The InChIKey is XYTIIOOEORLRRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O5/c1-3-11(2)19-16(21)13-6-4-12(5-7-13)10-18-17(22)14-8-9-15(25-14)20(23)24/h4-9,11H,3,10H2,1-2H3,(H,18,22)(H,19,21).
What are the key properties of N-[[4-(butan-2-ylcarbamoyl)phenyl]methyl]-5-nitrofuran-2-carboxamide?
N-[[4-(butan-2-ylcarbamoyl)phenyl]methyl]-5-nitrofuran-2-carboxamide has a molecular weight of 345.36 g/mol, XLogP of 2.65, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(butan-2-ylcarbamoyl)phenyl]methyl]-5-nitrofuran-2-carboxamide is sourced from PubChem (CID 51082850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).