2,4-dimethoxy-N-[(Z)-[4-oxo-4-(4-propan-2-ylanilino)butan-2-ylidene]amino]benzamide

C22H27N3O4 — CID 6109714

IUPAC2,4-dimethoxy-N-[(Z)-[4-oxo-4-(4-propan-2-ylanilino)butan-2-ylidene]amino]benzamide
SMILESCOc1ccc(C(=O)N/N=C(/C)CC(=O)Nc2ccc(C(C)C)cc2)c(OC)c1
InChIInChI=1S/C22H27N3O4/c1-14(2)16-6-8-17(9-7-16)23-21(26)12-15(3)24-25-22(27)19-11-10-18(28-4)13-20(19)29-5/h6-11,13-14H,12H2,1-5H3,(H,23,26)(H,25,27)/b24-15-
InChIKeyKQPBTXJXQFWECY-IWIPYMOSSA-N
MW397.48 g/mol
LogP3.96
Rot. Bonds8

About 2,4-dimethoxy-N-[(Z)-[4-oxo-4-(4-propan-2-ylanilino)butan-2-ylidene]amino]benzamide

2,4-dimethoxy-N-[(Z)-[4-oxo-4-(4-propan-2-ylanilino)butan-2-ylidene]amino]benzamide (PubChem CID 6109714) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is 2,4-dimethoxy-N-[(Z)-[4-oxo-4-(4-propan-2-ylanilino)butan-2-ylidene]amino]benzamide.

Molecular Properties

Compound Name2,4-dimethoxy-N-[(Z)-[4-oxo-4-(4-propan-2-ylanilino)butan-2-ylidene]amino]benzamide
PubChem CID6109714
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Name2,4-dimethoxy-N-[(Z)-[4-oxo-4-(4-propan-2-ylanilino)butan-2-ylidene]amino]benzamide
SMILESCOc1ccc(C(=O)N/N=C(/C)CC(=O)Nc2ccc(C(C)C)cc2)c(OC)c1
InChIInChI=1S/C22H27N3O4/c1-14(2)16-6-8-17(9-7-16)23-21(26)12-15(3)24-25-22(27)19-11-10-18(28-4)13-20(19)29-5/h6-11,13-14H,12H2,1-5H3,(H,23,26)(H,25,27)/b24-15-
InChIKeyKQPBTXJXQFWECY-IWIPYMOSSA-N
XLogP3.96
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(4-ethylanilino)-4-oxobutan-2-ylidene]amino]-2,4-dimethoxybenzamide
CID 3399495
N-[(Z)-[4-(3,4-dichloroanilino)-4-oxobutan-2-ylidene]amino]-2,4-dimethoxybenzamide
CID 6040738
2,4-dimethoxy-N-[(E)-[4-(3-methoxyanilino)-4-oxobutan-2-ylidene]amino]benzamide
CID 56760922
2,4-dimethoxy-N-[[4-oxo-4-(pyridin-3-ylamino)butan-2-ylidene]amino]benzamide
CID 4292221
2-(2-acetyl-5-methoxyphenoxy)-N-(4-propan-2-ylphenyl)acetamide
CID 2709111
3,4-dimethoxy-N-[(Z)-[4-(4-methoxyanilino)-4-oxobutan-2-ylidene]amino]benzamide
CID 6035808
2-bromo-N-[(E)-[4-oxo-4-(4-propan-2-ylanilino)butan-2-ylidene]amino]benzamide
CID 171980942
N-[4-[(1R)-1-hydroxyethyl]phenyl]-2,4-dimethoxybenzamide
CID 100803459
N-[[4-(4-fluoroanilino)-4-oxobutan-2-ylidene]amino]-2-methoxybenzamide
CID 3129914
2,4-dimethoxy-N-[(Z)-1-[4-[(2-phenylacetyl)amino]phenyl]ethylideneamino]benzamide
CID 26871625
N-[(E)-[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]-2,4-dimethoxybenzamide
CID 171979000
(3R)-N-(2,4-dimethoxyphenyl)-3-methyl-N'-(4-propan-2-ylphenyl)pentanediamide
CID 7323922

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethoxy-N-[(Z)-[4-oxo-4-(4-propan-2-ylanilino)butan-2-ylidene]amino]benzamide?
The IUPAC name of 2,4-dimethoxy-N-[(Z)-[4-oxo-4-(4-propan-2-ylanilino)butan-2-ylidene]amino]benzamide (CID 6109714) is 2,4-dimethoxy-N-[(Z)-[4-oxo-4-(4-propan-2-ylanilino)butan-2-ylidene]amino]benzamide.
What is the SMILES notation for 2,4-dimethoxy-N-[(Z)-[4-oxo-4-(4-propan-2-ylanilino)butan-2-ylidene]amino]benzamide?
The canonical SMILES for 2,4-dimethoxy-N-[(Z)-[4-oxo-4-(4-propan-2-ylanilino)butan-2-ylidene]amino]benzamide is COc1ccc(C(=O)N/N=C(/C)CC(=O)Nc2ccc(C(C)C)cc2)c(OC)c1.
What is the InChIKey of 2,4-dimethoxy-N-[(Z)-[4-oxo-4-(4-propan-2-ylanilino)butan-2-ylidene]amino]benzamide?
The InChIKey is KQPBTXJXQFWECY-IWIPYMOSSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-14(2)16-6-8-17(9-7-16)23-21(26)12-15(3)24-25-22(27)19-11-10-18(28-4)13-20(19)29-5/h6-11,13-14H,12H2,1-5H3,(H,23,26)(H,25,27)/b24-15-.
What are the key properties of 2,4-dimethoxy-N-[(Z)-[4-oxo-4-(4-propan-2-ylanilino)butan-2-ylidene]amino]benzamide?
2,4-dimethoxy-N-[(Z)-[4-oxo-4-(4-propan-2-ylanilino)butan-2-ylidene]amino]benzamide has a molecular weight of 397.48 g/mol, XLogP of 3.96, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethoxy-N-[(Z)-[4-oxo-4-(4-propan-2-ylanilino)butan-2-ylidene]amino]benzamide is sourced from PubChem (CID 6109714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).