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

C26H26ClN3O5 — CID 126343654

IUPACN-[(E)-[3-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)N/N=C/c2cccc(OCC(=O)Nc3ccc(Cl)cc3)c2)cc1OC
InChIInChI=1S/C26H26ClN3O5/c1-3-13-34-23-12-7-19(15-24(23)33-2)26(32)30-28-16-18-5-4-6-22(14-18)35-17-25(31)29-21-10-8-20(27)9-11-21/h4-12,14-16H,3,13,17H2,1-2H3,(H,29,31)(H,30,32)/b28-16+
InChIKeyYNUXKQGAMOIKQC-LQKURTRISA-N
MW495.96 g/mol
LogP4.92
Rot. Bonds11

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

N-[(E)-[3-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide (PubChem CID 126343654) has the molecular formula C26H26ClN3O5 and a molecular weight of 495.96 g/mol. Its IUPAC name is N-[(E)-[3-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide.

Molecular Properties

Compound NameN-[(E)-[3-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide
PubChem CID126343654
Molecular FormulaC26H26ClN3O5
Molecular Weight495.96 g/mol
Exact Mass495.16
IUPAC NameN-[(E)-[3-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)N/N=C/c2cccc(OCC(=O)Nc3ccc(Cl)cc3)c2)cc1OC
InChIInChI=1S/C26H26ClN3O5/c1-3-13-34-23-12-7-19(15-24(23)33-2)26(32)30-28-16-18-5-4-6-22(14-18)35-17-25(31)29-21-10-8-20(27)9-11-21/h4-12,14-16H,3,13,17H2,1-2H3,(H,29,31)(H,30,32)/b28-16+
InChIKeyYNUXKQGAMOIKQC-LQKURTRISA-N
XLogP4.92
TPSA98.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.96
LogP ≤ 54.92
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)-[3-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide
CID 126321959
N-[(E)-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide
CID 126327226
N-[(E)-[3-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126271569
N-[(E)-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide
CID 126331769
N-[(E)-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide
CID 126319509
N-[(E)-[3,5-dibromo-2-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide
CID 126333782
4-[[3-[(E)-[(3-methoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 126307230
N-[(E)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide
CID 126308714
N-[(E)-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-3-nitrobenzamide
CID 126265070
N-[(E)-[4-(2-anilino-2-oxoethoxy)phenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide
CID 126326713
1-(4-chlorophenyl)-3-[(Z)-(3-methoxy-4-propoxyphenyl)methylideneamino]urea
CID 110535001
N-[(E)-(3-butoxyphenyl)methylideneamino]-4-chlorobenzamide
CID 110340461

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide?
The IUPAC name of N-[(E)-[3-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide (CID 126343654) is N-[(E)-[3-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide.
What is the SMILES notation for N-[(E)-[3-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide?
The canonical SMILES for N-[(E)-[3-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide is CCCOc1ccc(C(=O)N/N=C/c2cccc(OCC(=O)Nc3ccc(Cl)cc3)c2)cc1OC.
What is the InChIKey of N-[(E)-[3-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide?
The InChIKey is YNUXKQGAMOIKQC-LQKURTRISA-N. The full InChI is InChI=1S/C26H26ClN3O5/c1-3-13-34-23-12-7-19(15-24(23)33-2)26(32)30-28-16-18-5-4-6-22(14-18)35-17-25(31)29-21-10-8-20(27)9-11-21/h4-12,14-16H,3,13,17H2,1-2H3,(H,29,31)(H,30,32)/b28-16+.
What are the key properties of N-[(E)-[3-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide?
N-[(E)-[3-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide has a molecular weight of 495.96 g/mol, XLogP of 4.92, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide is sourced from PubChem (CID 126343654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).