N-[[4-(4-anilinoanilino)-4-oxobutan-2-ylidene]amino]-2-chlorobenzamide

C23H21ClN4O2 — CID 4668020

IUPACN-[[4-(4-anilinoanilino)-4-oxobutan-2-ylidene]amino]-2-chlorobenzamide
SMILESCC(CC(=O)Nc1ccc(Nc2ccccc2)cc1)=NNC(=O)c1ccccc1Cl
InChIInChI=1S/C23H21ClN4O2/c1-16(27-28-23(30)20-9-5-6-10-21(20)24)15-22(29)26-19-13-11-18(12-14-19)25-17-7-3-2-4-8-17/h2-14,25H,15H2,1H3,(H,26,29)(H,28,30)
InChIKeyMHUOMBMCSPKBNE-UHFFFAOYSA-N
MW420.90 g/mol
LogP5.22
Rot. Bonds7

About N-[[4-(4-anilinoanilino)-4-oxobutan-2-ylidene]amino]-2-chlorobenzamide

N-[[4-(4-anilinoanilino)-4-oxobutan-2-ylidene]amino]-2-chlorobenzamide (PubChem CID 4668020) has the molecular formula C23H21ClN4O2 and a molecular weight of 420.90 g/mol. Its IUPAC name is N-[[4-(4-anilinoanilino)-4-oxobutan-2-ylidene]amino]-2-chlorobenzamide.

Molecular Properties

Compound NameN-[[4-(4-anilinoanilino)-4-oxobutan-2-ylidene]amino]-2-chlorobenzamide
PubChem CID4668020
Molecular FormulaC23H21ClN4O2
Molecular Weight420.90 g/mol
Exact Mass420.14
IUPAC NameN-[[4-(4-anilinoanilino)-4-oxobutan-2-ylidene]amino]-2-chlorobenzamide
SMILESCC(CC(=O)Nc1ccc(Nc2ccccc2)cc1)=NNC(=O)c1ccccc1Cl
InChIInChI=1S/C23H21ClN4O2/c1-16(27-28-23(30)20-9-5-6-10-21(20)24)15-22(29)26-19-13-11-18(12-14-19)25-17-7-3-2-4-8-17/h2-14,25H,15H2,1H3,(H,26,29)(H,28,30)
InChIKeyMHUOMBMCSPKBNE-UHFFFAOYSA-N
XLogP5.22
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.90
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-anilino-4-oxobutan-2-ylidene)amino]-2-hydroxybenzamide
CID 4287242
2-chloro-N-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-oxobutan-2-ylidene]amino]benzamide
CID 3105547
2-bromo-N-[(E)-[4-oxo-4-(4-propan-2-ylanilino)butan-2-ylidene]amino]benzamide
CID 171980942
N'-[[4-(4-anilinoanilino)-4-oxobutan-2-ylidene]amino]-N-(4-ethylphenyl)oxamide
CID 3976663
(3E)-3-(carbamoylhydrazinylidene)-N-phenylbutanamide
CID 15855253
N-[[4-(4-fluoroanilino)-4-oxobutan-2-ylidene]amino]-2-methoxybenzamide
CID 3129914
N-[[4-(3-chloroanilino)-4-oxobutan-2-ylidene]amino]-2-methoxybenzamide
CID 3129922
N-[1-(4-acetamidophenyl)ethylideneamino]-2-chlorobenzamide
CID 1225540
(3Z)-3-(carbamothioylhydrazinylidene)-N-phenylbutanamide
CID 5465204
4-acetamido-N-[[4-(4-acetamidoanilino)-4-oxobutan-2-ylidene]amino]benzamide
CID 5029798
N-[(Z)-(4-anilino-4-oxobutan-2-ylidene)amino]-4-methoxybenzamide
CID 6382258
2-hydroxy-N-[(Z)-[4-(3-iodoanilino)-4-oxobutan-2-ylidene]amino]benzamide
CID 5371078

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-anilinoanilino)-4-oxobutan-2-ylidene]amino]-2-chlorobenzamide?
The IUPAC name of N-[[4-(4-anilinoanilino)-4-oxobutan-2-ylidene]amino]-2-chlorobenzamide (CID 4668020) is N-[[4-(4-anilinoanilino)-4-oxobutan-2-ylidene]amino]-2-chlorobenzamide.
What is the SMILES notation for N-[[4-(4-anilinoanilino)-4-oxobutan-2-ylidene]amino]-2-chlorobenzamide?
The canonical SMILES for N-[[4-(4-anilinoanilino)-4-oxobutan-2-ylidene]amino]-2-chlorobenzamide is CC(CC(=O)Nc1ccc(Nc2ccccc2)cc1)=NNC(=O)c1ccccc1Cl.
What is the InChIKey of N-[[4-(4-anilinoanilino)-4-oxobutan-2-ylidene]amino]-2-chlorobenzamide?
The InChIKey is MHUOMBMCSPKBNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O2/c1-16(27-28-23(30)20-9-5-6-10-21(20)24)15-22(29)26-19-13-11-18(12-14-19)25-17-7-3-2-4-8-17/h2-14,25H,15H2,1H3,(H,26,29)(H,28,30).
What are the key properties of N-[[4-(4-anilinoanilino)-4-oxobutan-2-ylidene]amino]-2-chlorobenzamide?
N-[[4-(4-anilinoanilino)-4-oxobutan-2-ylidene]amino]-2-chlorobenzamide has a molecular weight of 420.90 g/mol, XLogP of 5.22, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-anilinoanilino)-4-oxobutan-2-ylidene]amino]-2-chlorobenzamide is sourced from PubChem (CID 4668020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).