N'-[[4-(4-anilinoanilino)-4-oxobutan-2-ylidene]amino]-N-(4-ethylphenyl)oxamide

C26H27N5O3 — CID 3976663

IUPACN'-[[4-(4-anilinoanilino)-4-oxobutan-2-ylidene]amino]-N-(4-ethylphenyl)oxamide
SMILESCCc1ccc(NC(=O)C(=O)NN=C(C)CC(=O)Nc2ccc(Nc3ccccc3)cc2)cc1
InChIInChI=1S/C26H27N5O3/c1-3-19-9-11-23(12-10-19)29-25(33)26(34)31-30-18(2)17-24(32)28-22-15-13-21(14-16-22)27-20-7-5-4-6-8-20/h4-16,27H,3,17H2,1-2H3,(H,28,32)(H,29,33)(H,31,34)
InChIKeyRAGMJFGIVRLILR-UHFFFAOYSA-N
MW457.53 g/mol
LogP4.45
Rot. Bonds8

About N'-[[4-(4-anilinoanilino)-4-oxobutan-2-ylidene]amino]-N-(4-ethylphenyl)oxamide

N'-[[4-(4-anilinoanilino)-4-oxobutan-2-ylidene]amino]-N-(4-ethylphenyl)oxamide (PubChem CID 3976663) has the molecular formula C26H27N5O3 and a molecular weight of 457.53 g/mol. Its IUPAC name is N'-[[4-(4-anilinoanilino)-4-oxobutan-2-ylidene]amino]-N-(4-ethylphenyl)oxamide.

Molecular Properties

Compound NameN'-[[4-(4-anilinoanilino)-4-oxobutan-2-ylidene]amino]-N-(4-ethylphenyl)oxamide
PubChem CID3976663
Molecular FormulaC26H27N5O3
Molecular Weight457.53 g/mol
Exact Mass457.21
IUPAC NameN'-[[4-(4-anilinoanilino)-4-oxobutan-2-ylidene]amino]-N-(4-ethylphenyl)oxamide
SMILESCCc1ccc(NC(=O)C(=O)NN=C(C)CC(=O)Nc2ccc(Nc3ccccc3)cc2)cc1
InChIInChI=1S/C26H27N5O3/c1-3-19-9-11-23(12-10-19)29-25(33)26(34)31-30-18(2)17-24(32)28-22-15-13-21(14-16-22)27-20-7-5-4-6-8-20/h4-16,27H,3,17H2,1-2H3,(H,28,32)(H,29,33)(H,31,34)
InChIKeyRAGMJFGIVRLILR-UHFFFAOYSA-N
XLogP4.45
TPSA111.69 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 54.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-ethylphenyl)-N'-[(Z)-[4-(4-methylanilino)-4-oxobutan-2-ylidene]amino]oxamide
CID 6322510
N'-[(Z)-[4-(2-acetamidoanilino)-4-oxobutan-2-ylidene]amino]-N-phenyloxamide
CID 6259574
N-[[4-(4-anilinoanilino)-4-oxobutan-2-ylidene]amino]-2-chlorobenzamide
CID 4668020
(3E)-3-(carbamoylhydrazinylidene)-N-phenylbutanamide
CID 15855253
(4-methoxyphenyl)methyl N-[(Z)-[4-(4-anilinoanilino)-4-oxobutan-2-ylidene]amino]carbamate
CID 6382636
N'-[[4-(5-chloro-2-methoxyanilino)-4-oxobutan-2-ylidene]amino]-N-(4-ethylphenyl)oxamide
CID 4085069
N-(4-methylphenyl)-N'-[[4-oxo-4-(pyridin-3-ylamino)butan-2-ylidene]amino]oxamide
CID 78460789
N'-[[4-(4-fluoroanilino)-4-oxobutan-2-ylidene]amino]-N-(3-methylphenyl)oxamide
CID 567431
(3Z)-3-(carbamothioylhydrazinylidene)-N-phenylbutanamide
CID 5465204
N-(4-ethylphenyl)-3-[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]butanamide
CID 5035424
2-(4-anilinophenoxy)-N-(4-ethylphenyl)acetamide
CID 2559894
(3Z)-N-(4-methylphenyl)-3-[(2-phenylacetyl)hydrazinylidene]butanamide
CID 6386610

Frequently Asked Questions

What is the IUPAC name of N'-[[4-(4-anilinoanilino)-4-oxobutan-2-ylidene]amino]-N-(4-ethylphenyl)oxamide?
The IUPAC name of N'-[[4-(4-anilinoanilino)-4-oxobutan-2-ylidene]amino]-N-(4-ethylphenyl)oxamide (CID 3976663) is N'-[[4-(4-anilinoanilino)-4-oxobutan-2-ylidene]amino]-N-(4-ethylphenyl)oxamide.
What is the SMILES notation for N'-[[4-(4-anilinoanilino)-4-oxobutan-2-ylidene]amino]-N-(4-ethylphenyl)oxamide?
The canonical SMILES for N'-[[4-(4-anilinoanilino)-4-oxobutan-2-ylidene]amino]-N-(4-ethylphenyl)oxamide is CCc1ccc(NC(=O)C(=O)NN=C(C)CC(=O)Nc2ccc(Nc3ccccc3)cc2)cc1.
What is the InChIKey of N'-[[4-(4-anilinoanilino)-4-oxobutan-2-ylidene]amino]-N-(4-ethylphenyl)oxamide?
The InChIKey is RAGMJFGIVRLILR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3/c1-3-19-9-11-23(12-10-19)29-25(33)26(34)31-30-18(2)17-24(32)28-22-15-13-21(14-16-22)27-20-7-5-4-6-8-20/h4-16,27H,3,17H2,1-2H3,(H,28,32)(H,29,33)(H,31,34).
What are the key properties of N'-[[4-(4-anilinoanilino)-4-oxobutan-2-ylidene]amino]-N-(4-ethylphenyl)oxamide?
N'-[[4-(4-anilinoanilino)-4-oxobutan-2-ylidene]amino]-N-(4-ethylphenyl)oxamide has a molecular weight of 457.53 g/mol, XLogP of 4.45, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[4-(4-anilinoanilino)-4-oxobutan-2-ylidene]amino]-N-(4-ethylphenyl)oxamide is sourced from PubChem (CID 3976663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).