3-chloro-N-[(E)-[4-[2-(3,4-dimethoxyphenyl)ethylamino]-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide

C21H23ClN4O6 — CID 51064209

IUPAC3-chloro-N-[(E)-[4-[2-(3,4-dimethoxyphenyl)ethylamino]-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide
SMILESCOc1ccc(CCNC(=O)C/C(C)=N/NC(=O)c2ccc([N+](=O)[O-])c(Cl)c2)cc1OC
InChIInChI=1S/C21H23ClN4O6/c1-13(24-25-21(28)15-5-6-17(26(29)30)16(22)12-15)10-20(27)23-9-8-14-4-7-18(31-2)19(11-14)32-3/h4-7,11-12H,8-10H2,1-3H3,(H,23,27)(H,25,28)/b24-13+
InChIKeyNCNJIMQJKXZCFC-ZMOGYAJESA-N
MW462.89 g/mol
LogP3.12
Rot. Bonds10

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

3-chloro-N-[(E)-[4-[2-(3,4-dimethoxyphenyl)ethylamino]-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide (PubChem CID 51064209) has the molecular formula C21H23ClN4O6 and a molecular weight of 462.89 g/mol. Its IUPAC name is 3-chloro-N-[(E)-[4-[2-(3,4-dimethoxyphenyl)ethylamino]-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide.

Molecular Properties

Compound Name3-chloro-N-[(E)-[4-[2-(3,4-dimethoxyphenyl)ethylamino]-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide
PubChem CID51064209
Molecular FormulaC21H23ClN4O6
Molecular Weight462.89 g/mol
Exact Mass462.13
IUPAC Name3-chloro-N-[(E)-[4-[2-(3,4-dimethoxyphenyl)ethylamino]-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide
SMILESCOc1ccc(CCNC(=O)C/C(C)=N/NC(=O)c2ccc([N+](=O)[O-])c(Cl)c2)cc1OC
InChIInChI=1S/C21H23ClN4O6/c1-13(24-25-21(28)15-5-6-17(26(29)30)16(22)12-15)10-20(27)23-9-8-14-4-7-18(31-2)19(11-14)32-3/h4-7,11-12H,8-10H2,1-3H3,(H,23,27)(H,25,28)/b24-13+
InChIKeyNCNJIMQJKXZCFC-ZMOGYAJESA-N
XLogP3.12
TPSA132.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.89
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[(Z)-[4-[(4-chlorophenyl)methylamino]-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide
CID 46501890
3-chloro-N-[(E)-[4-(2-methoxyanilino)-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide
CID 171979108
N-[(Z)-[4-(4-carbamoylanilino)-4-oxobutan-2-ylidene]amino]-3-chloro-4-nitrobenzamide
CID 6154320
3-chloro-N-[(E)-[4-(4-iodoanilino)-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide
CID 46501897
N-[(Z)-[4-[[(2R)-butan-2-yl]amino]-4-oxobutan-2-ylidene]amino]-3-chloro-4-nitrobenzamide
CID 7224803
3-chloro-N-[(E)-[4-(2,4-dichloroanilino)-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide
CID 16760917
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-ethoxy-3-nitrobenzamide
CID 9392573
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(methylamino)-3-nitrobenzamide
CID 9151136
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(5-fluoro-2-nitrophenoxy)acetamide
CID 2690970
3-chloro-4-nitro-N-[(E)-[4-(3-nitroanilino)-4-oxobutan-2-ylidene]amino]benzamide
CID 46501899
3-chloro-N-[[4-(2-ethylanilino)-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide
CID 4914002
N-[[4-(benzylamino)-4-oxobutan-2-ylidene]amino]-3,4-dimethoxybenzamide
CID 3130009

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(E)-[4-[2-(3,4-dimethoxyphenyl)ethylamino]-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide?
The IUPAC name of 3-chloro-N-[(E)-[4-[2-(3,4-dimethoxyphenyl)ethylamino]-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide (CID 51064209) is 3-chloro-N-[(E)-[4-[2-(3,4-dimethoxyphenyl)ethylamino]-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide.
What is the SMILES notation for 3-chloro-N-[(E)-[4-[2-(3,4-dimethoxyphenyl)ethylamino]-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide?
The canonical SMILES for 3-chloro-N-[(E)-[4-[2-(3,4-dimethoxyphenyl)ethylamino]-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide is COc1ccc(CCNC(=O)C/C(C)=N/NC(=O)c2ccc([N+](=O)[O-])c(Cl)c2)cc1OC.
What is the InChIKey of 3-chloro-N-[(E)-[4-[2-(3,4-dimethoxyphenyl)ethylamino]-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide?
The InChIKey is NCNJIMQJKXZCFC-ZMOGYAJESA-N. The full InChI is InChI=1S/C21H23ClN4O6/c1-13(24-25-21(28)15-5-6-17(26(29)30)16(22)12-15)10-20(27)23-9-8-14-4-7-18(31-2)19(11-14)32-3/h4-7,11-12H,8-10H2,1-3H3,(H,23,27)(H,25,28)/b24-13+.
What are the key properties of 3-chloro-N-[(E)-[4-[2-(3,4-dimethoxyphenyl)ethylamino]-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide?
3-chloro-N-[(E)-[4-[2-(3,4-dimethoxyphenyl)ethylamino]-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide has a molecular weight of 462.89 g/mol, XLogP of 3.12, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(E)-[4-[2-(3,4-dimethoxyphenyl)ethylamino]-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide is sourced from PubChem (CID 51064209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).