4-acetamido-N-[[4-(2-methyl-5-nitroanilino)-4-oxobutan-2-ylidene]amino]cyclohexa-1,2,4-triene-1-carboxamide

C20H21N5O5 — CID 3615237

IUPAC4-acetamido-N-[[4-(2-methyl-5-nitroanilino)-4-oxobutan-2-ylidene]amino]cyclohexa-1,2,4-triene-1-carboxamide
SMILESCC(=O)NC1=CCC(C(=O)NN=C(C)CC(=O)Nc2cc([N+](=O)[O-])ccc2C)=C=C1
InChIInChI=1S/C20H21N5O5/c1-12-4-9-17(25(29)30)11-18(12)22-19(27)10-13(2)23-24-20(28)15-5-7-16(8-6-15)21-14(3)26/h4,7-9,11H,5,10H2,1-3H3,(H,21,26)(H,22,27)(H,24,28)
InChIKeyHNGPGRNBASYXNW-UHFFFAOYSA-N
MW411.42 g/mol
LogP2.23
Rot. Bonds7

About 4-acetamido-N-[[4-(2-methyl-5-nitroanilino)-4-oxobutan-2-ylidene]amino]cyclohexa-1,2,4-triene-1-carboxamide

4-acetamido-N-[[4-(2-methyl-5-nitroanilino)-4-oxobutan-2-ylidene]amino]cyclohexa-1,2,4-triene-1-carboxamide (PubChem CID 3615237) has the molecular formula C20H21N5O5 and a molecular weight of 411.42 g/mol. Its IUPAC name is 4-acetamido-N-[[4-(2-methyl-5-nitroanilino)-4-oxobutan-2-ylidene]amino]cyclohexa-1,2,4-triene-1-carboxamide.

Molecular Properties

Compound Name4-acetamido-N-[[4-(2-methyl-5-nitroanilino)-4-oxobutan-2-ylidene]amino]cyclohexa-1,2,4-triene-1-carboxamide
PubChem CID3615237
Molecular FormulaC20H21N5O5
Molecular Weight411.42 g/mol
Exact Mass411.15
IUPAC Name4-acetamido-N-[[4-(2-methyl-5-nitroanilino)-4-oxobutan-2-ylidene]amino]cyclohexa-1,2,4-triene-1-carboxamide
SMILESCC(=O)NC1=CCC(C(=O)NN=C(C)CC(=O)Nc2cc([N+](=O)[O-])ccc2C)=C=C1
InChIInChI=1S/C20H21N5O5/c1-12-4-9-17(25(29)30)11-18(12)22-19(27)10-13(2)23-24-20(28)15-5-7-16(8-6-15)21-14(3)26/h4,7-9,11H,5,10H2,1-3H3,(H,21,26)(H,22,27)(H,24,28)
InChIKeyHNGPGRNBASYXNW-UHFFFAOYSA-N
XLogP2.23
TPSA142.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.42
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

(4-methoxyphenyl)methyl N-[(E)-[4-(2-methyl-5-nitroanilino)-4-oxobutan-2-ylidene]amino]carbamate
CID 46501559
2-chloro-4-nitro-N-[[4-oxo-4-(2,4,6-trimethylanilino)butan-2-ylidene]amino]benzamide
CID 3974829
1-ethyl-3-(2-methyl-5-nitrophenyl)urea
CID 103600891
N,N'-bis(2-methyl-5-nitrophenyl)nonanediamide
CID 4508002
3-chloro-N-(2-methyl-5-nitrophenyl)propanamide
CID 4159134
N-(2-methyl-5-nitrophenyl)-2-piperidin-4-ylacetamide
CID 61029345
2-tert-butylsulfanyl-N-(2-methyl-5-nitrophenyl)acetamide
CID 39753459
N-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]-2-phenylacetamide
CID 51161641
N-(3-chloro-2-methylphenyl)-N'-[(E)-[4-(2-chloro-5-nitroanilino)-4-oxobutan-2-ylidene]amino]oxamide
CID 17385850
(3E)-3-[[2-(2,4-dinitrophenyl)acetyl]hydrazinylidene]-N-(2-phenylphenyl)butanamide
CID 171980690
1-(2-methyl-5-nitrophenyl)-3-(2-methylphenyl)urea
CID 19165614
1-N,4-N-bis(2-methyl-5-nitrophenyl)cyclohexane-1,4-dicarboxamide
CID 4927083

Frequently Asked Questions

What is the IUPAC name of 4-acetamido-N-[[4-(2-methyl-5-nitroanilino)-4-oxobutan-2-ylidene]amino]cyclohexa-1,2,4-triene-1-carboxamide?
The IUPAC name of 4-acetamido-N-[[4-(2-methyl-5-nitroanilino)-4-oxobutan-2-ylidene]amino]cyclohexa-1,2,4-triene-1-carboxamide (CID 3615237) is 4-acetamido-N-[[4-(2-methyl-5-nitroanilino)-4-oxobutan-2-ylidene]amino]cyclohexa-1,2,4-triene-1-carboxamide.
What is the SMILES notation for 4-acetamido-N-[[4-(2-methyl-5-nitroanilino)-4-oxobutan-2-ylidene]amino]cyclohexa-1,2,4-triene-1-carboxamide?
The canonical SMILES for 4-acetamido-N-[[4-(2-methyl-5-nitroanilino)-4-oxobutan-2-ylidene]amino]cyclohexa-1,2,4-triene-1-carboxamide is CC(=O)NC1=CCC(C(=O)NN=C(C)CC(=O)Nc2cc([N+](=O)[O-])ccc2C)=C=C1.
What is the InChIKey of 4-acetamido-N-[[4-(2-methyl-5-nitroanilino)-4-oxobutan-2-ylidene]amino]cyclohexa-1,2,4-triene-1-carboxamide?
The InChIKey is HNGPGRNBASYXNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O5/c1-12-4-9-17(25(29)30)11-18(12)22-19(27)10-13(2)23-24-20(28)15-5-7-16(8-6-15)21-14(3)26/h4,7-9,11H,5,10H2,1-3H3,(H,21,26)(H,22,27)(H,24,28).
What are the key properties of 4-acetamido-N-[[4-(2-methyl-5-nitroanilino)-4-oxobutan-2-ylidene]amino]cyclohexa-1,2,4-triene-1-carboxamide?
4-acetamido-N-[[4-(2-methyl-5-nitroanilino)-4-oxobutan-2-ylidene]amino]cyclohexa-1,2,4-triene-1-carboxamide has a molecular weight of 411.42 g/mol, XLogP of 2.23, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-N-[[4-(2-methyl-5-nitroanilino)-4-oxobutan-2-ylidene]amino]cyclohexa-1,2,4-triene-1-carboxamide is sourced from PubChem (CID 3615237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).