N'-[(E)-[4-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-prop-2-enyloxamide

C20H18Cl2N4O4 — CID 6877114

IUPACN'-[(E)-[4-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-prop-2-enyloxamide
SMILESC=CCNC(=O)C(=O)N/N=C/c1ccc(OCC(=O)Nc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C20H18Cl2N4O4/c1-2-9-23-19(28)20(29)26-24-11-13-3-6-15(7-4-13)30-12-18(27)25-14-5-8-16(21)17(22)10-14/h2-8,10-11H,1,9,12H2,(H,23,28)(H,25,27)(H,26,29)/b24-11+
InChIKeyMBSNEFVMCNNCEC-BHGWPJFGSA-N
MW449.29 g/mol
LogP2.76
Rot. Bonds8

About N'-[(E)-[4-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-prop-2-enyloxamide

N'-[(E)-[4-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-prop-2-enyloxamide (PubChem CID 6877114) has the molecular formula C20H18Cl2N4O4 and a molecular weight of 449.29 g/mol. Its IUPAC name is N'-[(E)-[4-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-prop-2-enyloxamide.

Molecular Properties

Compound NameN'-[(E)-[4-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-prop-2-enyloxamide
PubChem CID6877114
Molecular FormulaC20H18Cl2N4O4
Molecular Weight449.29 g/mol
Exact Mass448.07
IUPAC NameN'-[(E)-[4-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-prop-2-enyloxamide
SMILESC=CCNC(=O)C(=O)N/N=C/c1ccc(OCC(=O)Nc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C20H18Cl2N4O4/c1-2-9-23-19(28)20(29)26-24-11-13-3-6-15(7-4-13)30-12-18(27)25-14-5-8-16(21)17(22)10-14/h2-8,10-11H,1,9,12H2,(H,23,28)(H,25,27)(H,26,29)/b24-11+
InChIKeyMBSNEFVMCNNCEC-BHGWPJFGSA-N
XLogP2.76
TPSA108.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.29
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-[(Z)-[4-(2-anilino-2-oxoethoxy)phenyl]methylideneamino]-N-(3,4-dichlorophenyl)oxamide
CID 94832791
N'-[(Z)-[4-[2-(3,4-dichloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-prop-2-enyloxamide
CID 126166268
N'-[(Z)-[4-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3-propan-2-yloxypropyl)oxamide
CID 126266800
N-(3-chloro-4-methylphenyl)-N'-[(Z)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126164081
N-(3-chloro-4-methylphenyl)-N'-[(Z)-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126160178
N'-[(Z)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-ethylphenyl)oxamide
CID 126181768
N-(3-chloro-4-methylphenyl)-N'-[(Z)-[4-[2-(4-ethylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126158309
N'-[(Z)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide
CID 126277661
N-(4-butoxyphenyl)-N'-[(Z)-[3-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126167615
N'-[(Z)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide
CID 126261578
N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126008645
N-benzyl-N'-[(Z)-[4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126174356

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-[4-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-prop-2-enyloxamide?
The IUPAC name of N'-[(E)-[4-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-prop-2-enyloxamide (CID 6877114) is N'-[(E)-[4-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-prop-2-enyloxamide.
What is the SMILES notation for N'-[(E)-[4-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-prop-2-enyloxamide?
The canonical SMILES for N'-[(E)-[4-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-prop-2-enyloxamide is C=CCNC(=O)C(=O)N/N=C/c1ccc(OCC(=O)Nc2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of N'-[(E)-[4-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-prop-2-enyloxamide?
The InChIKey is MBSNEFVMCNNCEC-BHGWPJFGSA-N. The full InChI is InChI=1S/C20H18Cl2N4O4/c1-2-9-23-19(28)20(29)26-24-11-13-3-6-15(7-4-13)30-12-18(27)25-14-5-8-16(21)17(22)10-14/h2-8,10-11H,1,9,12H2,(H,23,28)(H,25,27)(H,26,29)/b24-11+.
What are the key properties of N'-[(E)-[4-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-prop-2-enyloxamide?
N'-[(E)-[4-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-prop-2-enyloxamide has a molecular weight of 449.29 g/mol, XLogP of 2.76, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-[4-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-prop-2-enyloxamide is sourced from PubChem (CID 6877114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).