N-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N,4-dimethyl-3-nitrobenzamide

C16H17N3O5 — CID 34736405

IUPACN-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N,4-dimethyl-3-nitrobenzamide
SMILESCc1ccc(C(=O)N(C)CC(=O)NCc2ccco2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H17N3O5/c1-11-5-6-12(8-14(11)19(22)23)16(21)18(2)10-15(20)17-9-13-4-3-7-24-13/h3-8H,9-10H2,1-2H3,(H,17,20)
InChIKeyCKVZPQXNNOTWGJ-UHFFFAOYSA-N
MW331.33 g/mol
LogP1.88
Rot. Bonds6

About N-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N,4-dimethyl-3-nitrobenzamide

N-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N,4-dimethyl-3-nitrobenzamide (PubChem CID 34736405) has the molecular formula C16H17N3O5 and a molecular weight of 331.33 g/mol. Its IUPAC name is N-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N,4-dimethyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N,4-dimethyl-3-nitrobenzamide
PubChem CID34736405
Molecular FormulaC16H17N3O5
Molecular Weight331.33 g/mol
Exact Mass331.12
IUPAC NameN-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N,4-dimethyl-3-nitrobenzamide
SMILESCc1ccc(C(=O)N(C)CC(=O)NCc2ccco2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H17N3O5/c1-11-5-6-12(8-14(11)19(22)23)16(21)18(2)10-15(20)17-9-13-4-3-7-24-13/h3-8H,9-10H2,1-2H3,(H,17,20)
InChIKeyCKVZPQXNNOTWGJ-UHFFFAOYSA-N
XLogP1.88
TPSA105.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 51.88
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-(3,4-dichloroanilino)-2-oxoethyl]-N,4-dimethyl-3-nitrobenzamide
CID 9418656
N-(furan-2-ylmethyl)-3-hydroxy-3-(4-methyl-3-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135473649
(Z)-N-(furan-2-ylmethyl)-3-hydroxy-3-(4-methyl-3-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135883713
4-(4-fluorophenoxy)-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N-methylbenzamide
CID 17487756
N-(furan-2-ylmethyl)-1-(4-methyl-3-nitrophenyl)methanamine
CID 43222583
N-(furan-2-ylmethyl)-2-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 33400595
4-(cyclopropylamino)-N-(furan-2-ylmethyl)-N-methyl-3-nitrobenzamide
CID 27739515
N-(furan-2-ylmethyl)-N-methyl-4-(3-methylbutylsulfanyl)-3-nitrobenzamide
CID 112761073
2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-(furan-2-ylmethyl)acetamide
CID 17407249
N-[4-(furan-2-ylmethylcarbamoylamino)phenyl]-3-methyl-4-nitrobenzamide
CID 46525396
N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N,4-dimethyl-3-nitrobenzamide
CID 9438078
N-(furan-2-ylmethyl)-2-[(2-methyl-6-nitrophenyl)sulfonylamino]acetamide
CID 86989267

Frequently Asked Questions

What is the IUPAC name of N-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N,4-dimethyl-3-nitrobenzamide?
The IUPAC name of N-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N,4-dimethyl-3-nitrobenzamide (CID 34736405) is N-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N,4-dimethyl-3-nitrobenzamide.
What is the SMILES notation for N-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N,4-dimethyl-3-nitrobenzamide?
The canonical SMILES for N-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N,4-dimethyl-3-nitrobenzamide is Cc1ccc(C(=O)N(C)CC(=O)NCc2ccco2)cc1[N+](=O)[O-].
What is the InChIKey of N-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N,4-dimethyl-3-nitrobenzamide?
The InChIKey is CKVZPQXNNOTWGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O5/c1-11-5-6-12(8-14(11)19(22)23)16(21)18(2)10-15(20)17-9-13-4-3-7-24-13/h3-8H,9-10H2,1-2H3,(H,17,20).
What are the key properties of N-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N,4-dimethyl-3-nitrobenzamide?
N-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N,4-dimethyl-3-nitrobenzamide has a molecular weight of 331.33 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N,4-dimethyl-3-nitrobenzamide is sourced from PubChem (CID 34736405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).