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

C18H17ClN4O5 — CID 171979108

IUPAC3-chloro-N-[(E)-[4-(2-methoxyanilino)-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide
SMILESCOc1ccccc1NC(=O)C/C(C)=N/NC(=O)c1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C18H17ClN4O5/c1-11(9-17(24)20-14-5-3-4-6-16(14)28-2)21-22-18(25)12-7-8-15(23(26)27)13(19)10-12/h3-8,10H,9H2,1-2H3,(H,20,24)(H,22,25)/b21-11+
InChIKeyNFZPEUQPAVFEPS-SRZZPIQSSA-N
MW404.81 g/mol
LogP3.39
Rot. Bonds7

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

3-chloro-N-[(E)-[4-(2-methoxyanilino)-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide (PubChem CID 171979108) has the molecular formula C18H17ClN4O5 and a molecular weight of 404.81 g/mol. Its IUPAC name is 3-chloro-N-[(E)-[4-(2-methoxyanilino)-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide.

Molecular Properties

Compound Name3-chloro-N-[(E)-[4-(2-methoxyanilino)-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide
PubChem CID171979108
Molecular FormulaC18H17ClN4O5
Molecular Weight404.81 g/mol
Exact Mass404.09
IUPAC Name3-chloro-N-[(E)-[4-(2-methoxyanilino)-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide
SMILESCOc1ccccc1NC(=O)C/C(C)=N/NC(=O)c1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C18H17ClN4O5/c1-11(9-17(24)20-14-5-3-4-6-16(14)28-2)21-22-18(25)12-7-8-15(23(26)27)13(19)10-12/h3-8,10H,9H2,1-2H3,(H,20,24)(H,22,25)/b21-11+
InChIKeyNFZPEUQPAVFEPS-SRZZPIQSSA-N
XLogP3.39
TPSA122.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.81
LogP ≤ 53.39
H-Bond Donors ≤ 52
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

3-chloro-N-[[4-(2-ethylanilino)-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide
CID 4914002
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-[[4-(2-methoxyanilino)-4-oxobutan-2-ylidene]amino]naphthalene-2-carboxamide
CID 4115333
N-[(Z)-[4-(4-carbamoylanilino)-4-oxobutan-2-ylidene]amino]-3-chloro-4-nitrobenzamide
CID 6154320
3-chloro-N-[(E)-[4-[2-(3,4-dimethoxyphenyl)ethylamino]-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide
CID 51064209
N-[(Z)-[4-[[(2R)-butan-2-yl]amino]-4-oxobutan-2-ylidene]amino]-3-chloro-4-nitrobenzamide
CID 7224803
3-chloro-N-[(Z)-[4-[(4-chlorophenyl)methylamino]-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide
CID 46501890
N-[[4-(2,5-dichloroanilino)-4-oxobutan-2-ylidene]amino]-3,4-dimethoxybenzamide
CID 3996338
3,5-dimethoxy-N-[[4-(4-methoxy-2-nitroanilino)-4-oxobutan-2-ylidene]amino]benzamide
CID 3703060

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(E)-[4-(2-methoxyanilino)-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide?
The IUPAC name of 3-chloro-N-[(E)-[4-(2-methoxyanilino)-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide (CID 171979108) is 3-chloro-N-[(E)-[4-(2-methoxyanilino)-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide.
What is the SMILES notation for 3-chloro-N-[(E)-[4-(2-methoxyanilino)-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide?
The canonical SMILES for 3-chloro-N-[(E)-[4-(2-methoxyanilino)-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide is COc1ccccc1NC(=O)C/C(C)=N/NC(=O)c1ccc([N+](=O)[O-])c(Cl)c1.
What is the InChIKey of 3-chloro-N-[(E)-[4-(2-methoxyanilino)-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide?
The InChIKey is NFZPEUQPAVFEPS-SRZZPIQSSA-N. The full InChI is InChI=1S/C18H17ClN4O5/c1-11(9-17(24)20-14-5-3-4-6-16(14)28-2)21-22-18(25)12-7-8-15(23(26)27)13(19)10-12/h3-8,10H,9H2,1-2H3,(H,20,24)(H,22,25)/b21-11+.
What are the key properties of 3-chloro-N-[(E)-[4-(2-methoxyanilino)-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide?
3-chloro-N-[(E)-[4-(2-methoxyanilino)-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide has a molecular weight of 404.81 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(E)-[4-(2-methoxyanilino)-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide is sourced from PubChem (CID 171979108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).