N-[(E)-[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide

C28H29N3O6 — CID 126341447

IUPACN-[(E)-[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide
SMILESC=CCOc1ccc(C(=O)N/N=C/c2ccc(OCC(=O)Nc3ccccc3)c(OC)c2)cc1OCC
InChIInChI=1S/C28H29N3O6/c1-4-15-36-24-14-12-21(17-26(24)35-5-2)28(33)31-29-18-20-11-13-23(25(16-20)34-3)37-19-27(32)30-22-9-7-6-8-10-22/h4,6-14,16-18H,1,5,15,19H2,2-3H3,(H,30,32)(H,31,33)/b29-18+
InChIKeyUWXPWEMGCRZCCC-RDRPBHBLSA-N
MW503.56 g/mol
LogP4.44
Rot. Bonds13

About N-[(E)-[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide

N-[(E)-[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide (PubChem CID 126341447) has the molecular formula C28H29N3O6 and a molecular weight of 503.56 g/mol. Its IUPAC name is N-[(E)-[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide.

Molecular Properties

Compound NameN-[(E)-[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide
PubChem CID126341447
Molecular FormulaC28H29N3O6
Molecular Weight503.56 g/mol
Exact Mass503.21
IUPAC NameN-[(E)-[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide
SMILESC=CCOc1ccc(C(=O)N/N=C/c2ccc(OCC(=O)Nc3ccccc3)c(OC)c2)cc1OCC
InChIInChI=1S/C28H29N3O6/c1-4-15-36-24-14-12-21(17-26(24)35-5-2)28(33)31-29-18-20-11-13-23(25(16-20)34-3)37-19-27(32)30-22-9-7-6-8-10-22/h4,6-14,16-18H,1,5,15,19H2,2-3H3,(H,30,32)(H,31,33)/b29-18+
InChIKeyUWXPWEMGCRZCCC-RDRPBHBLSA-N
XLogP4.44
TPSA107.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.56
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(2-anilino-2-oxoethoxy)-3-ethoxyphenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 3517800
N-[(E)-[4-(2-anilino-2-oxoethoxy)-3-chlorophenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide
CID 126315956
N-[(E)-[2-(2-anilino-2-oxoethoxy)phenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide
CID 126329120
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
N-[(E)-[4-(2-anilino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide
CID 126321980
4-acetamido-N-[(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]benzamide
CID 5126030
N-[(E)-[3-bromo-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
CID 126319907
N-[(E)-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide
CID 126319509
3-methoxy-N-[(E)-[2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-prop-2-enoxybenzamide
CID 126310382
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3,4-diethoxybenzamide
CID 126324627
N-[(E)-(3-chloro-4-ethoxyphenyl)methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
CID 126319051

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide?
The IUPAC name of N-[(E)-[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide (CID 126341447) is N-[(E)-[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide.
What is the SMILES notation for N-[(E)-[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide?
The canonical SMILES for N-[(E)-[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide is C=CCOc1ccc(C(=O)N/N=C/c2ccc(OCC(=O)Nc3ccccc3)c(OC)c2)cc1OCC.
What is the InChIKey of N-[(E)-[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide?
The InChIKey is UWXPWEMGCRZCCC-RDRPBHBLSA-N. The full InChI is InChI=1S/C28H29N3O6/c1-4-15-36-24-14-12-21(17-26(24)35-5-2)28(33)31-29-18-20-11-13-23(25(16-20)34-3)37-19-27(32)30-22-9-7-6-8-10-22/h4,6-14,16-18H,1,5,15,19H2,2-3H3,(H,30,32)(H,31,33)/b29-18+.
What are the key properties of N-[(E)-[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide?
N-[(E)-[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide has a molecular weight of 503.56 g/mol, XLogP of 4.44, 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-anilino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide is sourced from PubChem (CID 126341447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).