N-[(E)-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide

C27H27Cl2N3O5 — CID 126331769

IUPACN-[(E)-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)N/N=C/c2ccc(OCC(=O)Nc3ccc(Cl)cc3)c(Cl)c2)cc1OCC
InChIInChI=1S/C27H27Cl2N3O5/c1-3-13-36-24-12-6-19(15-25(24)35-4-2)27(34)32-30-16-18-5-11-23(22(29)14-18)37-17-26(33)31-21-9-7-20(28)8-10-21/h5-12,14-16H,3-4,13,17H2,1-2H3,(H,31,33)(H,32,34)/b30-16+
InChIKeyYXIGPCQDMCNFKV-OKCVXOCRSA-N
MW544.44 g/mol
LogP5.96
Rot. Bonds12

About N-[(E)-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide

N-[(E)-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide (PubChem CID 126331769) has the molecular formula C27H27Cl2N3O5 and a molecular weight of 544.44 g/mol. Its IUPAC name is N-[(E)-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide.

Molecular Properties

Compound NameN-[(E)-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide
PubChem CID126331769
Molecular FormulaC27H27Cl2N3O5
Molecular Weight544.44 g/mol
Exact Mass543.13
IUPAC NameN-[(E)-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)N/N=C/c2ccc(OCC(=O)Nc3ccc(Cl)cc3)c(Cl)c2)cc1OCC
InChIInChI=1S/C27H27Cl2N3O5/c1-3-13-36-24-12-6-19(15-25(24)35-4-2)27(34)32-30-16-18-5-11-23(22(29)14-18)37-17-26(33)31-21-9-7-20(28)8-10-21/h5-12,14-16H,3-4,13,17H2,1-2H3,(H,31,33)(H,32,34)/b30-16+
InChIKeyYXIGPCQDMCNFKV-OKCVXOCRSA-N
XLogP5.96
TPSA98.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.44
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide
CID 126327226
N-[(E)-[3-chloro-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide
CID 126318595
N-[(E)-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide
CID 126319509
N-[(E)-[3-bromo-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide
CID 126327696
N-[(E)-[3-bromo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide
CID 126330604
N-[(E)-[4-(2-anilino-2-oxoethoxy)-3-chlorophenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide
CID 126315956
N-[(E)-[4-(2-anilino-2-oxoethoxy)-3-chlorophenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
CID 126269635
N-[(E)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide
CID 126308714
[2-chloro-4-[(E)-[(3-ethoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate
CID 126318084
N-[(E)-[4-(2-anilino-2-oxoethoxy)phenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide
CID 126326713
4-chloro-N-[(E)-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]benzamide
CID 126272755
N-[(E)-[3-chloro-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide
CID 126328290

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide?
The IUPAC name of N-[(E)-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide (CID 126331769) is N-[(E)-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide.
What is the SMILES notation for N-[(E)-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide?
The canonical SMILES for N-[(E)-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide is CCCOc1ccc(C(=O)N/N=C/c2ccc(OCC(=O)Nc3ccc(Cl)cc3)c(Cl)c2)cc1OCC.
What is the InChIKey of N-[(E)-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide?
The InChIKey is YXIGPCQDMCNFKV-OKCVXOCRSA-N. The full InChI is InChI=1S/C27H27Cl2N3O5/c1-3-13-36-24-12-6-19(15-25(24)35-4-2)27(34)32-30-16-18-5-11-23(22(29)14-18)37-17-26(33)31-21-9-7-20(28)8-10-21/h5-12,14-16H,3-4,13,17H2,1-2H3,(H,31,33)(H,32,34)/b30-16+.
What are the key properties of N-[(E)-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide?
N-[(E)-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide has a molecular weight of 544.44 g/mol, XLogP of 5.96, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide is sourced from PubChem (CID 126331769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).