N'-[(E)-[4-[(4-chlorophenyl)methylamino]-4-oxobutan-2-ylidene]amino]-N-(4-ethylphenyl)oxamide

C21H23ClN4O3 — CID 6173082

IUPACN'-[(E)-[4-[(4-chlorophenyl)methylamino]-4-oxobutan-2-ylidene]amino]-N-(4-ethylphenyl)oxamide
SMILESCCc1ccc(NC(=O)C(=O)N/N=C(\C)CC(=O)NCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H23ClN4O3/c1-3-15-6-10-18(11-7-15)24-20(28)21(29)26-25-14(2)12-19(27)23-13-16-4-8-17(22)9-5-16/h4-11H,3,12-13H2,1-2H3,(H,23,27)(H,24,28)(H,26,29)/b25-14+
InChIKeyKYKROXBDGHNGPR-AFUMVMLFSA-N
MW414.89 g/mol
LogP3.04
Rot. Bonds7

About N'-[(E)-[4-[(4-chlorophenyl)methylamino]-4-oxobutan-2-ylidene]amino]-N-(4-ethylphenyl)oxamide

N'-[(E)-[4-[(4-chlorophenyl)methylamino]-4-oxobutan-2-ylidene]amino]-N-(4-ethylphenyl)oxamide (PubChem CID 6173082) has the molecular formula C21H23ClN4O3 and a molecular weight of 414.89 g/mol. Its IUPAC name is N'-[(E)-[4-[(4-chlorophenyl)methylamino]-4-oxobutan-2-ylidene]amino]-N-(4-ethylphenyl)oxamide.

Molecular Properties

Compound NameN'-[(E)-[4-[(4-chlorophenyl)methylamino]-4-oxobutan-2-ylidene]amino]-N-(4-ethylphenyl)oxamide
PubChem CID6173082
Molecular FormulaC21H23ClN4O3
Molecular Weight414.89 g/mol
Exact Mass414.15
IUPAC NameN'-[(E)-[4-[(4-chlorophenyl)methylamino]-4-oxobutan-2-ylidene]amino]-N-(4-ethylphenyl)oxamide
SMILESCCc1ccc(NC(=O)C(=O)N/N=C(\C)CC(=O)NCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H23ClN4O3/c1-3-15-6-10-18(11-7-15)24-20(28)21(29)26-25-14(2)12-19(27)23-13-16-4-8-17(22)9-5-16/h4-11H,3,12-13H2,1-2H3,(H,23,27)(H,24,28)(H,26,29)/b25-14+
InChIKeyKYKROXBDGHNGPR-AFUMVMLFSA-N
XLogP3.04
TPSA99.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.89
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[(E)-[4-[(4-chlorophenyl)methylamino]-4-oxobutan-2-ylidene]amino]-N-(4-ethylphenyl)oxamide?
The IUPAC name of N'-[(E)-[4-[(4-chlorophenyl)methylamino]-4-oxobutan-2-ylidene]amino]-N-(4-ethylphenyl)oxamide (CID 6173082) is N'-[(E)-[4-[(4-chlorophenyl)methylamino]-4-oxobutan-2-ylidene]amino]-N-(4-ethylphenyl)oxamide.
What is the SMILES notation for N'-[(E)-[4-[(4-chlorophenyl)methylamino]-4-oxobutan-2-ylidene]amino]-N-(4-ethylphenyl)oxamide?
The canonical SMILES for N'-[(E)-[4-[(4-chlorophenyl)methylamino]-4-oxobutan-2-ylidene]amino]-N-(4-ethylphenyl)oxamide is CCc1ccc(NC(=O)C(=O)N/N=C(\C)CC(=O)NCc2ccc(Cl)cc2)cc1.
What is the InChIKey of N'-[(E)-[4-[(4-chlorophenyl)methylamino]-4-oxobutan-2-ylidene]amino]-N-(4-ethylphenyl)oxamide?
The InChIKey is KYKROXBDGHNGPR-AFUMVMLFSA-N. The full InChI is InChI=1S/C21H23ClN4O3/c1-3-15-6-10-18(11-7-15)24-20(28)21(29)26-25-14(2)12-19(27)23-13-16-4-8-17(22)9-5-16/h4-11H,3,12-13H2,1-2H3,(H,23,27)(H,24,28)(H,26,29)/b25-14+.
What are the key properties of N'-[(E)-[4-[(4-chlorophenyl)methylamino]-4-oxobutan-2-ylidene]amino]-N-(4-ethylphenyl)oxamide?
N'-[(E)-[4-[(4-chlorophenyl)methylamino]-4-oxobutan-2-ylidene]amino]-N-(4-ethylphenyl)oxamide has a molecular weight of 414.89 g/mol, XLogP of 3.04, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-[4-[(4-chlorophenyl)methylamino]-4-oxobutan-2-ylidene]amino]-N-(4-ethylphenyl)oxamide is sourced from PubChem (CID 6173082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).