3,5-dimethoxy-N-[[4-(4-methoxy-2-nitroanilino)-4-oxobutan-2-ylidene]amino]benzamide

C20H22N4O7 — CID 3703060

IUPAC3,5-dimethoxy-N-[[4-(4-methoxy-2-nitroanilino)-4-oxobutan-2-ylidene]amino]benzamide
SMILESCOc1cc(OC)cc(C(=O)NN=C(C)CC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])c1
InChIInChI=1S/C20H22N4O7/c1-12(22-23-20(26)13-8-15(30-3)10-16(9-13)31-4)7-19(25)21-17-6-5-14(29-2)11-18(17)24(27)28/h5-6,8-11H,7H2,1-4H3,(H,21,25)(H,23,26)
InChIKeyCIUXKXCPFOTTLX-UHFFFAOYSA-N
MW430.42 g/mol
LogP2.76
Rot. Bonds9

About 3,5-dimethoxy-N-[[4-(4-methoxy-2-nitroanilino)-4-oxobutan-2-ylidene]amino]benzamide

3,5-dimethoxy-N-[[4-(4-methoxy-2-nitroanilino)-4-oxobutan-2-ylidene]amino]benzamide (PubChem CID 3703060) has the molecular formula C20H22N4O7 and a molecular weight of 430.42 g/mol. Its IUPAC name is 3,5-dimethoxy-N-[[4-(4-methoxy-2-nitroanilino)-4-oxobutan-2-ylidene]amino]benzamide.

Molecular Properties

Compound Name3,5-dimethoxy-N-[[4-(4-methoxy-2-nitroanilino)-4-oxobutan-2-ylidene]amino]benzamide
PubChem CID3703060
Molecular FormulaC20H22N4O7
Molecular Weight430.42 g/mol
Exact Mass430.15
IUPAC Name3,5-dimethoxy-N-[[4-(4-methoxy-2-nitroanilino)-4-oxobutan-2-ylidene]amino]benzamide
SMILESCOc1cc(OC)cc(C(=O)NN=C(C)CC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])c1
InChIInChI=1S/C20H22N4O7/c1-12(22-23-20(26)13-8-15(30-3)10-16(9-13)31-4)7-19(25)21-17-6-5-14(29-2)11-18(17)24(27)28/h5-6,8-11H,7H2,1-4H3,(H,21,25)(H,23,26)
InChIKeyCIUXKXCPFOTTLX-UHFFFAOYSA-N
XLogP2.76
TPSA141.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.42
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

N-(4-methoxy-2-nitrophenyl)benzamide
CID 274249
3,4,5-trimethoxy-N-(4-methoxy-2-nitrophenyl)benzamide
CID 2787558
3-(Cyclohexanecarbonyl-hydrazono)-N-(4-methoxy-2-nitro-phenyl)-butyramide
CID 9592062
3,4,5-triethoxy-N-(4-ethoxy-2-nitrophenyl)benzamide
CID 2862752
N-(4-ethoxy-2-nitrophenyl)-3,5-dimethoxybenzamide
CID 2834316
2,4-dimethoxy-N-(4-methoxy-2-nitrophenyl)benzamide
CID 2858982
N-(4-ethoxy-2-nitrophenyl)-3-methoxybenzamide
CID 4516566
N-(3,5-dimethoxy-2-nitrophenyl)-2-oxo-2-phenylacetamide
CID 10830256
N-[[4-(4-fluoroanilino)-4-oxobutan-2-ylidene]amino]-3,5-dimethoxybenzamide
CID 4257651
(3E)-3-{2-[(3,5-dimethoxyphenyl)carbonyl]hydrazinylidene}-N-(4-fluorophenyl)butanamide
CID 6050337
N-[(Z)-[4-(4-fluoroanilino)-4-oxobutan-2-ylidene]amino]-3,5-dimethoxybenzamide
CID 6381242
(3E)-3-{[(3,5-Dimethoxyphenyl)formamido]imino}-N-(2-fluorophenyl)butanamide
CID 46501159

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethoxy-N-[[4-(4-methoxy-2-nitroanilino)-4-oxobutan-2-ylidene]amino]benzamide?
The IUPAC name of 3,5-dimethoxy-N-[[4-(4-methoxy-2-nitroanilino)-4-oxobutan-2-ylidene]amino]benzamide (CID 3703060) is 3,5-dimethoxy-N-[[4-(4-methoxy-2-nitroanilino)-4-oxobutan-2-ylidene]amino]benzamide.
What is the SMILES notation for 3,5-dimethoxy-N-[[4-(4-methoxy-2-nitroanilino)-4-oxobutan-2-ylidene]amino]benzamide?
The canonical SMILES for 3,5-dimethoxy-N-[[4-(4-methoxy-2-nitroanilino)-4-oxobutan-2-ylidene]amino]benzamide is COc1cc(OC)cc(C(=O)NN=C(C)CC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])c1.
What is the InChIKey of 3,5-dimethoxy-N-[[4-(4-methoxy-2-nitroanilino)-4-oxobutan-2-ylidene]amino]benzamide?
The InChIKey is CIUXKXCPFOTTLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O7/c1-12(22-23-20(26)13-8-15(30-3)10-16(9-13)31-4)7-19(25)21-17-6-5-14(29-2)11-18(17)24(27)28/h5-6,8-11H,7H2,1-4H3,(H,21,25)(H,23,26).
What are the key properties of 3,5-dimethoxy-N-[[4-(4-methoxy-2-nitroanilino)-4-oxobutan-2-ylidene]amino]benzamide?
3,5-dimethoxy-N-[[4-(4-methoxy-2-nitroanilino)-4-oxobutan-2-ylidene]amino]benzamide has a molecular weight of 430.42 g/mol, XLogP of 2.76, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethoxy-N-[[4-(4-methoxy-2-nitroanilino)-4-oxobutan-2-ylidene]amino]benzamide is sourced from PubChem (CID 3703060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).