N-[(E)-[5-chloro-2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide

C27H28ClN3O5 — CID 126329764

IUPACN-[(E)-[5-chloro-2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide
SMILESCCOc1ccc(C(=O)N/N=C/c2cc(Cl)ccc2OCC(=O)Nc2cccc(C)c2)cc1OCC
InChIInChI=1S/C27H28ClN3O5/c1-4-34-24-11-9-19(15-25(24)35-5-2)27(33)31-29-16-20-14-21(28)10-12-23(20)36-17-26(32)30-22-8-6-7-18(3)13-22/h6-16H,4-5,17H2,1-3H3,(H,30,32)(H,31,33)/b29-16+
InChIKeyOSRJCZIVGQDKED-MUFRIFMGSA-N
MW509.99 g/mol
LogP5.23
Rot. Bonds11

About N-[(E)-[5-chloro-2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide

N-[(E)-[5-chloro-2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide (PubChem CID 126329764) has the molecular formula C27H28ClN3O5 and a molecular weight of 509.99 g/mol. Its IUPAC name is N-[(E)-[5-chloro-2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide.

Molecular Properties

Compound NameN-[(E)-[5-chloro-2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide
PubChem CID126329764
Molecular FormulaC27H28ClN3O5
Molecular Weight509.99 g/mol
Exact Mass509.17
IUPAC NameN-[(E)-[5-chloro-2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide
SMILESCCOc1ccc(C(=O)N/N=C/c2cc(Cl)ccc2OCC(=O)Nc2cccc(C)c2)cc1OCC
InChIInChI=1S/C27H28ClN3O5/c1-4-34-24-11-9-19(15-25(24)35-5-2)27(33)31-29-16-20-14-21(28)10-12-23(20)36-17-26(32)30-22-8-6-7-18(3)13-22/h6-16H,4-5,17H2,1-3H3,(H,30,32)(H,31,33)/b29-16+
InChIKeyOSRJCZIVGQDKED-MUFRIFMGSA-N
XLogP5.23
TPSA98.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.99
LogP ≤ 55.23
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)-[5-chloro-2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxybenzamide
CID 126259967
N-[(E)-[5-chloro-2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
CID 126331011
N-[(E)-[5-chloro-2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-nitrobenzamide
CID 126267751
N-[(E)-[2-(2-anilino-2-oxoethoxy)-5-chlorophenyl]methylideneamino]-4-methylbenzamide
CID 126274347
3,4-diethoxy-N-[(E)-[3-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126307973
N-[(E)-[3-ethoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-methylbenzamide
CID 126270249
4-ethoxy-3-methoxy-N-[(E)-[3-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126317421
N-[(E)-[5-chloro-2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-methylbenzamide
CID 126261404
N-[(E)-[5-chloro-2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 126332303
N-[(E)-[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide
CID 126315344
4-chloro-N-[(E)-[5-chloro-2-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126272223
N-[(E)-[2-(2-anilino-2-oxoethoxy)phenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide
CID 126329120

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[5-chloro-2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide?
The IUPAC name of N-[(E)-[5-chloro-2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide (CID 126329764) is N-[(E)-[5-chloro-2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide.
What is the SMILES notation for N-[(E)-[5-chloro-2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide?
The canonical SMILES for N-[(E)-[5-chloro-2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide is CCOc1ccc(C(=O)N/N=C/c2cc(Cl)ccc2OCC(=O)Nc2cccc(C)c2)cc1OCC.
What is the InChIKey of N-[(E)-[5-chloro-2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide?
The InChIKey is OSRJCZIVGQDKED-MUFRIFMGSA-N. The full InChI is InChI=1S/C27H28ClN3O5/c1-4-34-24-11-9-19(15-25(24)35-5-2)27(33)31-29-16-20-14-21(28)10-12-23(20)36-17-26(32)30-22-8-6-7-18(3)13-22/h6-16H,4-5,17H2,1-3H3,(H,30,32)(H,31,33)/b29-16+.
What are the key properties of N-[(E)-[5-chloro-2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide?
N-[(E)-[5-chloro-2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide has a molecular weight of 509.99 g/mol, XLogP of 5.23, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[5-chloro-2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide is sourced from PubChem (CID 126329764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).