4-acetamido-N-[[4-(4-acetamidoanilino)-4-oxobutan-2-ylidene]amino]benzamide

C21H23N5O4 — CID 5029798

IUPAC4-acetamido-N-[[4-(4-acetamidoanilino)-4-oxobutan-2-ylidene]amino]benzamide
SMILESCC(=O)Nc1ccc(NC(=O)CC(C)=NNC(=O)c2ccc(NC(C)=O)cc2)cc1
InChIInChI=1S/C21H23N5O4/c1-13(12-20(29)24-19-10-8-18(9-11-19)23-15(3)28)25-26-21(30)16-4-6-17(7-5-16)22-14(2)27/h4-11H,12H2,1-3H3,(H,22,27)(H,23,28)(H,24,29)(H,26,30)
InChIKeyIGQKCRGETWFEMY-UHFFFAOYSA-N
MW409.45 g/mol
LogP2.74
Rot. Bonds7

About 4-acetamido-N-[[4-(4-acetamidoanilino)-4-oxobutan-2-ylidene]amino]benzamide

4-acetamido-N-[[4-(4-acetamidoanilino)-4-oxobutan-2-ylidene]amino]benzamide (PubChem CID 5029798) has the molecular formula C21H23N5O4 and a molecular weight of 409.45 g/mol. Its IUPAC name is 4-acetamido-N-[[4-(4-acetamidoanilino)-4-oxobutan-2-ylidene]amino]benzamide.

Molecular Properties

Compound Name4-acetamido-N-[[4-(4-acetamidoanilino)-4-oxobutan-2-ylidene]amino]benzamide
PubChem CID5029798
Molecular FormulaC21H23N5O4
Molecular Weight409.45 g/mol
Exact Mass409.18
IUPAC Name4-acetamido-N-[[4-(4-acetamidoanilino)-4-oxobutan-2-ylidene]amino]benzamide
SMILESCC(=O)Nc1ccc(NC(=O)CC(C)=NNC(=O)c2ccc(NC(C)=O)cc2)cc1
InChIInChI=1S/C21H23N5O4/c1-13(12-20(29)24-19-10-8-18(9-11-19)23-15(3)28)25-26-21(30)16-4-6-17(7-5-16)22-14(2)27/h4-11H,12H2,1-3H3,(H,22,27)(H,23,28)(H,24,29)(H,26,30)
InChIKeyIGQKCRGETWFEMY-UHFFFAOYSA-N
XLogP2.74
TPSA128.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 52.74
H-Bond Donors ≤ 54
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

4-[[(3E)-3-[(4-acetamidobenzoyl)hydrazinylidene]butanoyl]amino]benzamide
CID 6186119
N-[[4-(4-bromoanilino)-4-oxobutan-2-ylidene]amino]-4-chlorobenzamide
CID 3481558
4-acetamido-N-[(Z)-hexan-2-ylideneamino]benzamide
CID 6134713
N-[(E)-butan-2-ylideneamino]-4-(propanoylamino)benzamide
CID 40539272
4-acetamido-N-[(E)-[4-(cyclopentylamino)-4-oxobutan-2-ylidene]amino]benzamide
CID 6088595
4-acetamido-N-[(E)-[4-(2,4-dichloroanilino)-4-oxobutan-2-ylidene]amino]benzamide
CID 43834230
N-[(Z)-(4-anilino-4-oxobutan-2-ylidene)amino]-4-methoxybenzamide
CID 6382258
N-[(E)-[4-(4-bromoanilino)-4-oxobutan-2-ylidene]amino]pyridine-4-carboxamide
CID 6085415
4-acetamido-N-[[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]benzamide
CID 4534624
3,4-dimethoxy-N-[(Z)-[4-(4-methoxyanilino)-4-oxobutan-2-ylidene]amino]benzamide
CID 6035808
N-[(Z)-(4-anilino-4-oxobutan-2-ylidene)amino]-4-prop-2-enoxybenzamide
CID 6380482
N-[(Z)-[4-(4-fluoroanilino)-4-oxobutan-2-ylidene]amino]-3,5-dimethoxybenzamide
CID 6381242

Frequently Asked Questions

What is the IUPAC name of 4-acetamido-N-[[4-(4-acetamidoanilino)-4-oxobutan-2-ylidene]amino]benzamide?
The IUPAC name of 4-acetamido-N-[[4-(4-acetamidoanilino)-4-oxobutan-2-ylidene]amino]benzamide (CID 5029798) is 4-acetamido-N-[[4-(4-acetamidoanilino)-4-oxobutan-2-ylidene]amino]benzamide.
What is the SMILES notation for 4-acetamido-N-[[4-(4-acetamidoanilino)-4-oxobutan-2-ylidene]amino]benzamide?
The canonical SMILES for 4-acetamido-N-[[4-(4-acetamidoanilino)-4-oxobutan-2-ylidene]amino]benzamide is CC(=O)Nc1ccc(NC(=O)CC(C)=NNC(=O)c2ccc(NC(C)=O)cc2)cc1.
What is the InChIKey of 4-acetamido-N-[[4-(4-acetamidoanilino)-4-oxobutan-2-ylidene]amino]benzamide?
The InChIKey is IGQKCRGETWFEMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O4/c1-13(12-20(29)24-19-10-8-18(9-11-19)23-15(3)28)25-26-21(30)16-4-6-17(7-5-16)22-14(2)27/h4-11H,12H2,1-3H3,(H,22,27)(H,23,28)(H,24,29)(H,26,30).
What are the key properties of 4-acetamido-N-[[4-(4-acetamidoanilino)-4-oxobutan-2-ylidene]amino]benzamide?
4-acetamido-N-[[4-(4-acetamidoanilino)-4-oxobutan-2-ylidene]amino]benzamide has a molecular weight of 409.45 g/mol, XLogP of 2.74, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-N-[[4-(4-acetamidoanilino)-4-oxobutan-2-ylidene]amino]benzamide is sourced from PubChem (CID 5029798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).