N-(furan-2-ylmethyl)-N-[2-(3-methylanilino)-2-oxoethyl]-3-nitrobenzamide

C21H19N3O5 — CID 1124594

IUPACN-(furan-2-ylmethyl)-N-[2-(3-methylanilino)-2-oxoethyl]-3-nitrobenzamide
SMILESCc1cccc(NC(=O)CN(Cc2ccco2)C(=O)c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C21H19N3O5/c1-15-5-2-7-17(11-15)22-20(25)14-23(13-19-9-4-10-29-19)21(26)16-6-3-8-18(12-16)24(27)28/h2-12H,13-14H2,1H3,(H,22,25)
InChIKeyKMBFQGKBRYVJBJ-UHFFFAOYSA-N
MW393.40 g/mol
LogP3.78
Rot. Bonds7

About N-(furan-2-ylmethyl)-N-[2-(3-methylanilino)-2-oxoethyl]-3-nitrobenzamide

N-(furan-2-ylmethyl)-N-[2-(3-methylanilino)-2-oxoethyl]-3-nitrobenzamide (PubChem CID 1124594) has the molecular formula C21H19N3O5 and a molecular weight of 393.40 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-N-[2-(3-methylanilino)-2-oxoethyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-N-[2-(3-methylanilino)-2-oxoethyl]-3-nitrobenzamide
PubChem CID1124594
Molecular FormulaC21H19N3O5
Molecular Weight393.40 g/mol
Exact Mass393.13
IUPAC NameN-(furan-2-ylmethyl)-N-[2-(3-methylanilino)-2-oxoethyl]-3-nitrobenzamide
SMILESCc1cccc(NC(=O)CN(Cc2ccco2)C(=O)c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C21H19N3O5/c1-15-5-2-7-17(11-15)22-20(25)14-23(13-19-9-4-10-29-19)21(26)16-6-3-8-18(12-16)24(27)28/h2-12H,13-14H2,1H3,(H,22,25)
InChIKeyKMBFQGKBRYVJBJ-UHFFFAOYSA-N
XLogP3.78
TPSA105.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 53.78
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-(furan-2-ylmethyl)-N-[2-[[2-(3-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]naphthalene-2-carboxamide
CID 3544918
2-[furan-2-ylmethyl-[2-[methyl-[(1R)-1-(3-nitrophenyl)ethyl]amino]acetyl]amino]-N-phenylacetamide
CID 51556441
N-(furan-2-ylmethyl)-3-methyl-N-[2-[[2-(3-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]butanamide
CID 3887982
N-[(3,4-dimethoxyphenyl)methyl]-N-(furan-2-ylmethyl)-3-nitrobenzamide
CID 42707930
N-(3-acetylphenyl)-2-[bis(furan-2-ylmethyl)amino]acetamide
CID 8840674
N-(furan-2-ylmethyl)-N-[2-[[2-(3-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]cyclohexanecarboxamide
CID 3686733
N-[2-[benzyl(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methoxyethyl)-3-nitrobenzamide
CID 4228728
N-ethyl-N-[2-(4-methoxyanilino)-2-oxoethyl]-3-nitrobenzamide
CID 9094852
N-(2-anilino-2-oxoethyl)-N-(furan-2-ylmethyl)-4-phenylbenzamide
CID 18291878
N-(3-methylbutyl)-3-nitro-N-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]benzamide
CID 4078312
2-[methyl-(3-nitrophenyl)sulfonylamino]-N-(3-methylphenyl)acetamide
CID 26217725
N-(furan-2-ylmethyl)-3-[[2-(3-methylanilino)acetyl]amino]benzamide
CID 54810881

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-N-[2-(3-methylanilino)-2-oxoethyl]-3-nitrobenzamide?
The IUPAC name of N-(furan-2-ylmethyl)-N-[2-(3-methylanilino)-2-oxoethyl]-3-nitrobenzamide (CID 1124594) is N-(furan-2-ylmethyl)-N-[2-(3-methylanilino)-2-oxoethyl]-3-nitrobenzamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-N-[2-(3-methylanilino)-2-oxoethyl]-3-nitrobenzamide?
The canonical SMILES for N-(furan-2-ylmethyl)-N-[2-(3-methylanilino)-2-oxoethyl]-3-nitrobenzamide is Cc1cccc(NC(=O)CN(Cc2ccco2)C(=O)c2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of N-(furan-2-ylmethyl)-N-[2-(3-methylanilino)-2-oxoethyl]-3-nitrobenzamide?
The InChIKey is KMBFQGKBRYVJBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O5/c1-15-5-2-7-17(11-15)22-20(25)14-23(13-19-9-4-10-29-19)21(26)16-6-3-8-18(12-16)24(27)28/h2-12H,13-14H2,1H3,(H,22,25).
What are the key properties of N-(furan-2-ylmethyl)-N-[2-(3-methylanilino)-2-oxoethyl]-3-nitrobenzamide?
N-(furan-2-ylmethyl)-N-[2-(3-methylanilino)-2-oxoethyl]-3-nitrobenzamide has a molecular weight of 393.40 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-N-[2-(3-methylanilino)-2-oxoethyl]-3-nitrobenzamide is sourced from PubChem (CID 1124594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).