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

C29H32ClN3O6 — CID 126327226

IUPACN-[(E)-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)N/N=C/c2ccc(OCC(=O)Nc3ccc(Cl)cc3)c(OCC)c2)cc1OCC
InChIInChI=1S/C29H32ClN3O6/c1-4-15-38-24-14-8-21(17-27(24)37-6-3)29(35)33-31-18-20-7-13-25(26(16-20)36-5-2)39-19-28(34)32-23-11-9-22(30)10-12-23/h7-14,16-18H,4-6,15,19H2,1-3H3,(H,32,34)(H,33,35)/b31-18+
InChIKeyFAGZHXOACATIFZ-FDAWAROLSA-N
MW554.04 g/mol
LogP5.71
Rot. Bonds14

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

N-[(E)-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide (PubChem CID 126327226) has the molecular formula C29H32ClN3O6 and a molecular weight of 554.04 g/mol. Its IUPAC name is N-[(E)-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide.

Molecular Properties

Compound NameN-[(E)-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide
PubChem CID126327226
Molecular FormulaC29H32ClN3O6
Molecular Weight554.04 g/mol
Exact Mass553.20
IUPAC NameN-[(E)-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)N/N=C/c2ccc(OCC(=O)Nc3ccc(Cl)cc3)c(OCC)c2)cc1OCC
InChIInChI=1S/C29H32ClN3O6/c1-4-15-38-24-14-8-21(17-27(24)37-6-3)29(35)33-31-18-20-7-13-25(26(16-20)36-5-2)39-19-28(34)32-23-11-9-22(30)10-12-23/h7-14,16-18H,4-6,15,19H2,1-3H3,(H,32,34)(H,33,35)/b31-18+
InChIKeyFAGZHXOACATIFZ-FDAWAROLSA-N
XLogP5.71
TPSA107.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.04
LogP ≤ 55.71
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)-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide
CID 126331769
N-[(E)-[3-chloro-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide
CID 126318595
N-[(E)-[3-bromo-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide
CID 126327696
N-[(E)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide
CID 126308714
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-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide
CID 126330604
N-[(E)-[4-(2-anilino-2-oxoethoxy)phenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide
CID 126326713
N-[(E)-[3-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide
CID 126343654
N-[[4-(2-anilino-2-oxoethoxy)-3-ethoxyphenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 3517800
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
4-chloro-N-[(E)-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]benzamide
CID 126272755

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide?
The IUPAC name of N-[(E)-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide (CID 126327226) is N-[(E)-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide.
What is the SMILES notation for N-[(E)-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide?
The canonical SMILES for N-[(E)-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide is CCCOc1ccc(C(=O)N/N=C/c2ccc(OCC(=O)Nc3ccc(Cl)cc3)c(OCC)c2)cc1OCC.
What is the InChIKey of N-[(E)-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide?
The InChIKey is FAGZHXOACATIFZ-FDAWAROLSA-N. The full InChI is InChI=1S/C29H32ClN3O6/c1-4-15-38-24-14-8-21(17-27(24)37-6-3)29(35)33-31-18-20-7-13-25(26(16-20)36-5-2)39-19-28(34)32-23-11-9-22(30)10-12-23/h7-14,16-18H,4-6,15,19H2,1-3H3,(H,32,34)(H,33,35)/b31-18+.
What are the key properties of N-[(E)-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide?
N-[(E)-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide has a molecular weight of 554.04 g/mol, XLogP of 5.71, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide is sourced from PubChem (CID 126327226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).