N-[(E)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide

C29H32ClN3O6 — CID 126308714

IUPACN-[(E)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)N/N=C/c2ccc(OCC(=O)Nc3ccc(C)c(Cl)c3)c(OC)c2)cc1OCC
InChIInChI=1S/C29H32ClN3O6/c1-5-13-38-25-12-9-21(15-27(25)37-6-2)29(35)33-31-17-20-8-11-24(26(14-20)36-4)39-18-28(34)32-22-10-7-19(3)23(30)16-22/h7-12,14-17H,5-6,13,18H2,1-4H3,(H,32,34)(H,33,35)/b31-17+
InChIKeyJHHUBPQLXYVZMQ-KBVAKVRCSA-N
MW554.04 g/mol
LogP5.63
Rot. Bonds13

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

N-[(E)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide (PubChem CID 126308714) has the molecular formula C29H32ClN3O6 and a molecular weight of 554.04 g/mol. Its IUPAC name is N-[(E)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide.

Molecular Properties

Compound NameN-[(E)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide
PubChem CID126308714
Molecular FormulaC29H32ClN3O6
Molecular Weight554.04 g/mol
Exact Mass553.20
IUPAC NameN-[(E)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)N/N=C/c2ccc(OCC(=O)Nc3ccc(C)c(Cl)c3)c(OC)c2)cc1OCC
InChIInChI=1S/C29H32ClN3O6/c1-5-13-38-25-12-9-21(15-27(25)37-6-2)29(35)33-31-17-20-8-11-24(26(14-20)36-4)39-18-28(34)32-22-10-7-19(3)23(30)16-22/h7-12,14-17H,5-6,13,18H2,1-4H3,(H,32,34)(H,33,35)/b31-17+
InChIKeyJHHUBPQLXYVZMQ-KBVAKVRCSA-N
XLogP5.63
TPSA107.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.04
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-3,4-diethoxybenzamide
CID 126309260
N-[(E)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 126318859
N-(3-chloro-4-methylphenyl)-N'-[(3-methoxy-4-propoxyphenyl)methylideneamino]propanediamide
CID 4261962
N-[(E)-[3-chloro-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide
CID 126318595
N-[(E)-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide
CID 126318210
N-[(E)-[3-chloro-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide
CID 126328290
3-ethoxy-N-[(E)-(3-methoxy-4-propoxyphenyl)methylideneamino]-4-propoxybenzamide
CID 126324922
N-[(E)-(3-ethoxy-4-propoxyphenyl)methylideneamino]-3-methoxy-4-propoxybenzamide
CID 126326152
N-[(E)-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide
CID 126331769
3,4-diethoxy-N-[(E)-[3-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126307973
4-ethoxy-3-methoxy-N-[(E)-[3-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126317421

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide?
The IUPAC name of N-[(E)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide (CID 126308714) is N-[(E)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide.
What is the SMILES notation for N-[(E)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide?
The canonical SMILES for N-[(E)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide is CCCOc1ccc(C(=O)N/N=C/c2ccc(OCC(=O)Nc3ccc(C)c(Cl)c3)c(OC)c2)cc1OCC.
What is the InChIKey of N-[(E)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide?
The InChIKey is JHHUBPQLXYVZMQ-KBVAKVRCSA-N. The full InChI is InChI=1S/C29H32ClN3O6/c1-5-13-38-25-12-9-21(15-27(25)37-6-2)29(35)33-31-17-20-8-11-24(26(14-20)36-4)39-18-28(34)32-22-10-7-19(3)23(30)16-22/h7-12,14-17H,5-6,13,18H2,1-4H3,(H,32,34)(H,33,35)/b31-17+.
What are the key properties of N-[(E)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide?
N-[(E)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide has a molecular weight of 554.04 g/mol, XLogP of 5.63, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide is sourced from PubChem (CID 126308714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).