N-[2-[[5-(4-bromophenyl)furan-2-yl]methylamino]-2-oxoethyl]-3-nitrobenzamide

C20H16BrN3O5 — CID 24588464

IUPACN-[2-[[5-(4-bromophenyl)furan-2-yl]methylamino]-2-oxoethyl]-3-nitrobenzamide
SMILESO=C(CNC(=O)c1cccc([N+](=O)[O-])c1)NCc1ccc(-c2ccc(Br)cc2)o1
InChIInChI=1S/C20H16BrN3O5/c21-15-6-4-13(5-7-15)18-9-8-17(29-18)11-22-19(25)12-23-20(26)14-2-1-3-16(10-14)24(27)28/h1-10H,11-12H2,(H,22,25)(H,23,26)
InChIKeyNWEDAKVPMVVGQD-UHFFFAOYSA-N
MW458.27 g/mol
LogP3.66
Rot. Bonds7

About N-[2-[[5-(4-bromophenyl)furan-2-yl]methylamino]-2-oxoethyl]-3-nitrobenzamide

N-[2-[[5-(4-bromophenyl)furan-2-yl]methylamino]-2-oxoethyl]-3-nitrobenzamide (PubChem CID 24588464) has the molecular formula C20H16BrN3O5 and a molecular weight of 458.27 g/mol. Its IUPAC name is N-[2-[[5-(4-bromophenyl)furan-2-yl]methylamino]-2-oxoethyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-[[5-(4-bromophenyl)furan-2-yl]methylamino]-2-oxoethyl]-3-nitrobenzamide
PubChem CID24588464
Molecular FormulaC20H16BrN3O5
Molecular Weight458.27 g/mol
Exact Mass457.03
IUPAC NameN-[2-[[5-(4-bromophenyl)furan-2-yl]methylamino]-2-oxoethyl]-3-nitrobenzamide
SMILESO=C(CNC(=O)c1cccc([N+](=O)[O-])c1)NCc1ccc(-c2ccc(Br)cc2)o1
InChIInChI=1S/C20H16BrN3O5/c21-15-6-4-13(5-7-15)18-9-8-17(29-18)11-22-19(25)12-23-20(26)14-2-1-3-16(10-14)24(27)28/h1-10H,11-12H2,(H,22,25)(H,23,26)
InChIKeyNWEDAKVPMVVGQD-UHFFFAOYSA-N
XLogP3.66
TPSA114.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.27
LogP ≤ 53.66
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-[2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylamino]-2-oxoethyl]-3-nitrobenzamide
CID 46464152
N-[[5-(4-bromophenyl)furan-2-yl]methyl]-3-methylbenzamide
CID 9204101
N-[[5-(4-bromophenyl)furan-2-yl]methyl]-4-methoxy-3-nitrobenzamide
CID 17335216
N-[(Z)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-3-nitrobenzamide
CID 5440764
5-bromo-N-[2-[2-(3-nitrobenzoyl)hydrazinyl]-2-oxoethyl]furan-2-carboxamide
CID 27662850
N-(bromomethyl)-3-nitrobenzamide
CID 152767931
N-[[5-(4-bromophenyl)furan-2-yl]methyl]-2-methoxyacetamide
CID 47140638
(3-nitrophenyl)methyl 2-[[2-[(4-bromobenzoyl)amino]acetyl]amino]acetate
CID 5161518
N-[2-(ethoxyamino)-2-oxoethyl]-3-nitrobenzamide
CID 134056434
ethyl N-[[5-(3-nitrophenyl)furan-2-yl]methyl]carbamate
CID 57172800
3-nitro-N-[2-oxo-2-(2-phenylsulfanylethylamino)ethyl]benzamide
CID 40728196
3-nitro-N-[2-oxo-2-[(3-phenylmethoxyphenyl)methylamino]ethyl]benzamide
CID 60515233

Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-(4-bromophenyl)furan-2-yl]methylamino]-2-oxoethyl]-3-nitrobenzamide?
The IUPAC name of N-[2-[[5-(4-bromophenyl)furan-2-yl]methylamino]-2-oxoethyl]-3-nitrobenzamide (CID 24588464) is N-[2-[[5-(4-bromophenyl)furan-2-yl]methylamino]-2-oxoethyl]-3-nitrobenzamide.
What is the SMILES notation for N-[2-[[5-(4-bromophenyl)furan-2-yl]methylamino]-2-oxoethyl]-3-nitrobenzamide?
The canonical SMILES for N-[2-[[5-(4-bromophenyl)furan-2-yl]methylamino]-2-oxoethyl]-3-nitrobenzamide is O=C(CNC(=O)c1cccc([N+](=O)[O-])c1)NCc1ccc(-c2ccc(Br)cc2)o1.
What is the InChIKey of N-[2-[[5-(4-bromophenyl)furan-2-yl]methylamino]-2-oxoethyl]-3-nitrobenzamide?
The InChIKey is NWEDAKVPMVVGQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrN3O5/c21-15-6-4-13(5-7-15)18-9-8-17(29-18)11-22-19(25)12-23-20(26)14-2-1-3-16(10-14)24(27)28/h1-10H,11-12H2,(H,22,25)(H,23,26).
What are the key properties of N-[2-[[5-(4-bromophenyl)furan-2-yl]methylamino]-2-oxoethyl]-3-nitrobenzamide?
N-[2-[[5-(4-bromophenyl)furan-2-yl]methylamino]-2-oxoethyl]-3-nitrobenzamide has a molecular weight of 458.27 g/mol, XLogP of 3.66, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-(4-bromophenyl)furan-2-yl]methylamino]-2-oxoethyl]-3-nitrobenzamide is sourced from PubChem (CID 24588464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).