3-methyl-N-[2-[methyl-[(2-methylfuran-3-yl)methyl]amino]-2-oxoethyl]-4-nitrobenzamide

C17H19N3O5 — CID 86787096

IUPAC3-methyl-N-[2-[methyl-[(2-methylfuran-3-yl)methyl]amino]-2-oxoethyl]-4-nitrobenzamide
SMILESCc1cc(C(=O)NCC(=O)N(C)Cc2ccoc2C)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H19N3O5/c1-11-8-13(4-5-15(11)20(23)24)17(22)18-9-16(21)19(3)10-14-6-7-25-12(14)2/h4-8H,9-10H2,1-3H3,(H,18,22)
InChIKeyNUKSYADCDNMXJW-UHFFFAOYSA-N
MW345.36 g/mol
LogP2.19
Rot. Bonds6

About 3-methyl-N-[2-[methyl-[(2-methylfuran-3-yl)methyl]amino]-2-oxoethyl]-4-nitrobenzamide

3-methyl-N-[2-[methyl-[(2-methylfuran-3-yl)methyl]amino]-2-oxoethyl]-4-nitrobenzamide (PubChem CID 86787096) has the molecular formula C17H19N3O5 and a molecular weight of 345.36 g/mol. Its IUPAC name is 3-methyl-N-[2-[methyl-[(2-methylfuran-3-yl)methyl]amino]-2-oxoethyl]-4-nitrobenzamide.

Molecular Properties

Compound Name3-methyl-N-[2-[methyl-[(2-methylfuran-3-yl)methyl]amino]-2-oxoethyl]-4-nitrobenzamide
PubChem CID86787096
Molecular FormulaC17H19N3O5
Molecular Weight345.36 g/mol
Exact Mass345.13
IUPAC Name3-methyl-N-[2-[methyl-[(2-methylfuran-3-yl)methyl]amino]-2-oxoethyl]-4-nitrobenzamide
SMILESCc1cc(C(=O)NCC(=O)N(C)Cc2ccoc2C)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H19N3O5/c1-11-8-13(4-5-15(11)20(23)24)17(22)18-9-16(21)19(3)10-14-6-7-25-12(14)2/h4-8H,9-10H2,1-3H3,(H,18,22)
InChIKeyNUKSYADCDNMXJW-UHFFFAOYSA-N
XLogP2.19
TPSA105.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 52.19
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

N-[2-[2,2-difluoroethyl(methyl)amino]-2-oxoethyl]-3-methyl-4-nitrobenzamide
CID 100683029
2-[(3-methyl-4-nitrobenzoyl)amino]acetate
CID 2404866
4-fluoro-N-methyl-N-[(2-methylfuran-3-yl)methyl]-3-nitrobenzamide
CID 61426456
4-methoxy-N-methyl-N-[(2-methylfuran-3-yl)methyl]-3-nitrobenzamide
CID 122157865
4-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]-3-nitrobenzamide
CID 122157909
N-[(2S)-2-hydroxypropyl]-3-methyl-4-nitrobenzamide
CID 83030965
N-(2-hydroxy-2-methylbutyl)-3-methyl-4-nitrobenzamide
CID 65114393
3-methyl-4-nitro-N-(2-oxo-2-piperidin-1-ylethyl)benzamide
CID 78782618
N,3-dimethyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-nitrobenzamide
CID 8964575
N-[3-(furan-2-yl)-2-hydroxy-2-methylpropyl]-3-methyl-4-nitrobenzamide
CID 90605026
N-(2-amino-2-methylpropyl)-3-methyl-4-nitrobenzamide;hydrochloride
CID 119628423
N-methyl-N-[(2-methylfuran-3-yl)methyl]-2-(prop-2-ynylamino)acetamide
CID 79287515

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[2-[methyl-[(2-methylfuran-3-yl)methyl]amino]-2-oxoethyl]-4-nitrobenzamide?
The IUPAC name of 3-methyl-N-[2-[methyl-[(2-methylfuran-3-yl)methyl]amino]-2-oxoethyl]-4-nitrobenzamide (CID 86787096) is 3-methyl-N-[2-[methyl-[(2-methylfuran-3-yl)methyl]amino]-2-oxoethyl]-4-nitrobenzamide.
What is the SMILES notation for 3-methyl-N-[2-[methyl-[(2-methylfuran-3-yl)methyl]amino]-2-oxoethyl]-4-nitrobenzamide?
The canonical SMILES for 3-methyl-N-[2-[methyl-[(2-methylfuran-3-yl)methyl]amino]-2-oxoethyl]-4-nitrobenzamide is Cc1cc(C(=O)NCC(=O)N(C)Cc2ccoc2C)ccc1[N+](=O)[O-].
What is the InChIKey of 3-methyl-N-[2-[methyl-[(2-methylfuran-3-yl)methyl]amino]-2-oxoethyl]-4-nitrobenzamide?
The InChIKey is NUKSYADCDNMXJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O5/c1-11-8-13(4-5-15(11)20(23)24)17(22)18-9-16(21)19(3)10-14-6-7-25-12(14)2/h4-8H,9-10H2,1-3H3,(H,18,22).
What are the key properties of 3-methyl-N-[2-[methyl-[(2-methylfuran-3-yl)methyl]amino]-2-oxoethyl]-4-nitrobenzamide?
3-methyl-N-[2-[methyl-[(2-methylfuran-3-yl)methyl]amino]-2-oxoethyl]-4-nitrobenzamide has a molecular weight of 345.36 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[2-[methyl-[(2-methylfuran-3-yl)methyl]amino]-2-oxoethyl]-4-nitrobenzamide is sourced from PubChem (CID 86787096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).