3-acetamido-N-[(Z)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]benzamide

C21H18N4O5 — CID 6293347

IUPAC3-acetamido-N-[(Z)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]benzamide
SMILESCC(=O)Nc1cccc(C(=O)N/N=C\c2ccc(-c3cc([N+](=O)[O-])ccc3C)o2)c1
InChIInChI=1S/C21H18N4O5/c1-13-6-7-17(25(28)29)11-19(13)20-9-8-18(30-20)12-22-24-21(27)15-4-3-5-16(10-15)23-14(2)26/h3-12H,1-2H3,(H,23,26)(H,24,27)/b22-12-
InChIKeyCVGUOCKIGZXAPD-UUYOSTAYSA-N
MW406.40 g/mol
LogP3.89
Rot. Bonds6

About 3-acetamido-N-[(Z)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]benzamide

3-acetamido-N-[(Z)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]benzamide (PubChem CID 6293347) has the molecular formula C21H18N4O5 and a molecular weight of 406.40 g/mol. Its IUPAC name is 3-acetamido-N-[(Z)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]benzamide.

Molecular Properties

Compound Name3-acetamido-N-[(Z)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]benzamide
PubChem CID6293347
Molecular FormulaC21H18N4O5
Molecular Weight406.40 g/mol
Exact Mass406.13
IUPAC Name3-acetamido-N-[(Z)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]benzamide
SMILESCC(=O)Nc1cccc(C(=O)N/N=C\c2ccc(-c3cc([N+](=O)[O-])ccc3C)o2)c1
InChIInChI=1S/C21H18N4O5/c1-13-6-7-17(25(28)29)11-19(13)20-9-8-18(30-20)12-22-24-21(27)15-4-3-5-16(10-15)23-14(2)26/h3-12H,1-2H3,(H,23,26)(H,24,27)/b22-12-
InChIKeyCVGUOCKIGZXAPD-UUYOSTAYSA-N
XLogP3.89
TPSA126.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.40
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-acetamido-N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 4316328
N-[(E)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]-3-(trifluoromethyl)benzamide
CID 21211166
3-acetamido-N-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 3917613
2-methoxy-N-[(Z)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 6298177
2-[5-[[(3-acetamidobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 3311637
N-[(E)-[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 21214593
3,4-dichloro-N-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 94846692
(2R)-N-[(Z)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]-2-(2-methylphenoxy)propanamide
CID 7275614
4-acetamido-N-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 5236886
N-[(Z)-[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-3-chlorobenzamide
CID 6154396
2-[5-[(Z)-(benzoylhydrazinylidene)methyl]furan-2-yl]-5-nitrobenzoic acid
CID 126145602
N-[(Z)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 7368852

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-N-[(Z)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]benzamide?
The IUPAC name of 3-acetamido-N-[(Z)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]benzamide (CID 6293347) is 3-acetamido-N-[(Z)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]benzamide.
What is the SMILES notation for 3-acetamido-N-[(Z)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]benzamide?
The canonical SMILES for 3-acetamido-N-[(Z)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]benzamide is CC(=O)Nc1cccc(C(=O)N/N=C\c2ccc(-c3cc([N+](=O)[O-])ccc3C)o2)c1.
What is the InChIKey of 3-acetamido-N-[(Z)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]benzamide?
The InChIKey is CVGUOCKIGZXAPD-UUYOSTAYSA-N. The full InChI is InChI=1S/C21H18N4O5/c1-13-6-7-17(25(28)29)11-19(13)20-9-8-18(30-20)12-22-24-21(27)15-4-3-5-16(10-15)23-14(2)26/h3-12H,1-2H3,(H,23,26)(H,24,27)/b22-12-.
What are the key properties of 3-acetamido-N-[(Z)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]benzamide?
3-acetamido-N-[(Z)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]benzamide has a molecular weight of 406.40 g/mol, XLogP of 3.89, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-N-[(Z)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]benzamide is sourced from PubChem (CID 6293347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).