3-[2-(3-chloro-4-nitrobenzoyl)hydrazinyl]-N-(4-ethylphenyl)but-2-enamide

C19H19ClN4O4 — CID 4154602

IUPAC3-[2-(3-chloro-4-nitrobenzoyl)hydrazinyl]-N-(4-ethylphenyl)but-2-enamide
SMILESCCc1ccc(NC(=O)C=C(C)NNC(=O)c2ccc([N+](=O)[O-])c(Cl)c2)cc1
InChIInChI=1S/C19H19ClN4O4/c1-3-13-4-7-15(8-5-13)21-18(25)10-12(2)22-23-19(26)14-6-9-17(24(27)28)16(20)11-14/h4-11,22H,3H2,1-2H3,(H,21,25)(H,23,26)
InChIKeyIFCNVJQHBGBQCX-UHFFFAOYSA-N
MW402.84 g/mol
LogP3.59
Rot. Bonds7

About 3-[2-(3-chloro-4-nitrobenzoyl)hydrazinyl]-N-(4-ethylphenyl)but-2-enamide

3-[2-(3-chloro-4-nitrobenzoyl)hydrazinyl]-N-(4-ethylphenyl)but-2-enamide (PubChem CID 4154602) has the molecular formula C19H19ClN4O4 and a molecular weight of 402.84 g/mol. Its IUPAC name is 3-[2-(3-chloro-4-nitrobenzoyl)hydrazinyl]-N-(4-ethylphenyl)but-2-enamide.

Molecular Properties

Compound Name3-[2-(3-chloro-4-nitrobenzoyl)hydrazinyl]-N-(4-ethylphenyl)but-2-enamide
PubChem CID4154602
Molecular FormulaC19H19ClN4O4
Molecular Weight402.84 g/mol
Exact Mass402.11
IUPAC Name3-[2-(3-chloro-4-nitrobenzoyl)hydrazinyl]-N-(4-ethylphenyl)but-2-enamide
SMILESCCc1ccc(NC(=O)C=C(C)NNC(=O)c2ccc([N+](=O)[O-])c(Cl)c2)cc1
InChIInChI=1S/C19H19ClN4O4/c1-3-13-4-7-15(8-5-13)21-18(25)10-12(2)22-23-19(26)14-6-9-17(24(27)28)16(20)11-14/h4-11,22H,3H2,1-2H3,(H,21,25)(H,23,26)
InChIKeyIFCNVJQHBGBQCX-UHFFFAOYSA-N
XLogP3.59
TPSA113.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.84
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_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

N-(4-ethylphenyl)-3-methyl-4-nitrobenzamide
CID 4065155
3-chloro-N-[(4-ethylphenyl)methyl]-4-nitroaniline
CID 82864531
N-(5-chloro-2-methyl-4-nitrophenyl)-4-ethylbenzamide
CID 17102186
N-(2-acetamidoethyl)-3-chloro-4-nitrobenzamide
CID 82781778
3-chloro-N-hexyl-4-nitrobenzamide
CID 82781291
3-chloro-N-[(E)-[4-(4-iodoanilino)-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide
CID 46501897
4-chloro-N-[4-[[4-[(4-chloro-3-nitrobenzoyl)amino]phenyl]methyl]phenyl]-3-nitrobenzamide
CID 3385354
1-(4-ethylphenyl)-3-[(4-nitrobenzoyl)amino]thiourea
CID 7988155
N-(4-butylphenyl)-4-chloro-3-nitrobenzamide
CID 3453151
N-[(Z)-[4-(4-carbamoylanilino)-4-oxobutan-2-ylidene]amino]-3-chloro-4-nitrobenzamide
CID 6154320
N-(4-ethylphenyl)-5-fluoro-2-nitrobenzamide
CID 60875833
N-(4-bromo-3-chlorophenyl)-3-chloro-4-nitrobenzamide
CID 107619731

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-chloro-4-nitrobenzoyl)hydrazinyl]-N-(4-ethylphenyl)but-2-enamide?
The IUPAC name of 3-[2-(3-chloro-4-nitrobenzoyl)hydrazinyl]-N-(4-ethylphenyl)but-2-enamide (CID 4154602) is 3-[2-(3-chloro-4-nitrobenzoyl)hydrazinyl]-N-(4-ethylphenyl)but-2-enamide.
What is the SMILES notation for 3-[2-(3-chloro-4-nitrobenzoyl)hydrazinyl]-N-(4-ethylphenyl)but-2-enamide?
The canonical SMILES for 3-[2-(3-chloro-4-nitrobenzoyl)hydrazinyl]-N-(4-ethylphenyl)but-2-enamide is CCc1ccc(NC(=O)C=C(C)NNC(=O)c2ccc([N+](=O)[O-])c(Cl)c2)cc1.
What is the InChIKey of 3-[2-(3-chloro-4-nitrobenzoyl)hydrazinyl]-N-(4-ethylphenyl)but-2-enamide?
The InChIKey is IFCNVJQHBGBQCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O4/c1-3-13-4-7-15(8-5-13)21-18(25)10-12(2)22-23-19(26)14-6-9-17(24(27)28)16(20)11-14/h4-11,22H,3H2,1-2H3,(H,21,25)(H,23,26).
What are the key properties of 3-[2-(3-chloro-4-nitrobenzoyl)hydrazinyl]-N-(4-ethylphenyl)but-2-enamide?
3-[2-(3-chloro-4-nitrobenzoyl)hydrazinyl]-N-(4-ethylphenyl)but-2-enamide has a molecular weight of 402.84 g/mol, XLogP of 3.59, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-chloro-4-nitrobenzoyl)hydrazinyl]-N-(4-ethylphenyl)but-2-enamide is sourced from PubChem (CID 4154602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).