3-chloro-N-[[4-(2-ethylanilino)-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide

C19H19ClN4O4 — CID 4914002

IUPAC3-chloro-N-[[4-(2-ethylanilino)-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide
SMILESCCc1ccccc1NC(=O)CC(C)=NNC(=O)c1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C19H19ClN4O4/c1-3-13-6-4-5-7-16(13)21-18(25)10-12(2)22-23-19(26)14-8-9-17(24(27)28)15(20)11-14/h4-9,11H,3,10H2,1-2H3,(H,21,25)(H,23,26)
InChIKeyQHWHXRICKBZPTR-UHFFFAOYSA-N
MW402.84 g/mol
LogP3.95
Rot. Bonds7

About 3-chloro-N-[[4-(2-ethylanilino)-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide

3-chloro-N-[[4-(2-ethylanilino)-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide (PubChem CID 4914002) has the molecular formula C19H19ClN4O4 and a molecular weight of 402.84 g/mol. Its IUPAC name is 3-chloro-N-[[4-(2-ethylanilino)-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide.

Molecular Properties

Compound Name3-chloro-N-[[4-(2-ethylanilino)-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide
PubChem CID4914002
Molecular FormulaC19H19ClN4O4
Molecular Weight402.84 g/mol
Exact Mass402.11
IUPAC Name3-chloro-N-[[4-(2-ethylanilino)-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide
SMILESCCc1ccccc1NC(=O)CC(C)=NNC(=O)c1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C19H19ClN4O4/c1-3-13-6-4-5-7-16(13)21-18(25)10-12(2)22-23-19(26)14-8-9-17(24(27)28)15(20)11-14/h4-9,11H,3,10H2,1-2H3,(H,21,25)(H,23,26)
InChIKeyQHWHXRICKBZPTR-UHFFFAOYSA-N
XLogP3.95
TPSA113.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.84
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

3-chloro-N-[(E)-[4-(2-methoxyanilino)-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide
CID 171979108
3-chloro-N-[(E)-[4-(2,4-dichloroanilino)-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide
CID 16760917
3-chloro-N-[(Z)-[4-(naphthalen-2-ylamino)-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide
CID 98155821
3-chloro-N-[(E)-[4-(4-iodoanilino)-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide
CID 46501897
3-chloro-4-nitro-N-[(E)-[4-(3-nitroanilino)-4-oxobutan-2-ylidene]amino]benzamide
CID 46501899
N-[(Z)-[4-(4-carbamoylanilino)-4-oxobutan-2-ylidene]amino]-3-chloro-4-nitrobenzamide
CID 6154320
N-[(Z)-[4-[[(2R)-butan-2-yl]amino]-4-oxobutan-2-ylidene]amino]-3-chloro-4-nitrobenzamide
CID 7224803
3-bromo-N-[[4-(2-ethylanilino)-4-oxobutan-2-ylidene]amino]benzamide
CID 3916438
N-[(E)-[4-(2-ethylanilino)-4-oxobutan-2-ylidene]amino]-3-hydroxybenzamide
CID 6321959
N-[[4-(2-ethylanilino)-4-oxobutan-2-ylidene]amino]-3-fluorobenzamide
CID 4662875
3-chloro-N-[(Z)-[4-[(4-chlorophenyl)methylamino]-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide
CID 46501890
3-chloro-N-[2-(hydroxymethyl)phenyl]-4-nitrobenzamide
CID 82778769

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[4-(2-ethylanilino)-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide?
The IUPAC name of 3-chloro-N-[[4-(2-ethylanilino)-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide (CID 4914002) is 3-chloro-N-[[4-(2-ethylanilino)-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide.
What is the SMILES notation for 3-chloro-N-[[4-(2-ethylanilino)-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide?
The canonical SMILES for 3-chloro-N-[[4-(2-ethylanilino)-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide is CCc1ccccc1NC(=O)CC(C)=NNC(=O)c1ccc([N+](=O)[O-])c(Cl)c1.
What is the InChIKey of 3-chloro-N-[[4-(2-ethylanilino)-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide?
The InChIKey is QHWHXRICKBZPTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O4/c1-3-13-6-4-5-7-16(13)21-18(25)10-12(2)22-23-19(26)14-8-9-17(24(27)28)15(20)11-14/h4-9,11H,3,10H2,1-2H3,(H,21,25)(H,23,26).
What are the key properties of 3-chloro-N-[[4-(2-ethylanilino)-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide?
3-chloro-N-[[4-(2-ethylanilino)-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide has a molecular weight of 402.84 g/mol, XLogP of 3.95, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[4-(2-ethylanilino)-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide is sourced from PubChem (CID 4914002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).