N-[(E)-[4-(2-amino-2-oxoethoxy)-3-ethoxy-5-iodophenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide

C22H24IN3O6 — CID 126318858

IUPACN-[(E)-[4-(2-amino-2-oxoethoxy)-3-ethoxy-5-iodophenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
SMILESC=CCOc1ccc(C(=O)N/N=C/c2cc(I)c(OCC(N)=O)c(OCC)c2)cc1OC
InChIInChI=1S/C22H24IN3O6/c1-4-8-31-17-7-6-15(11-18(17)29-3)22(28)26-25-12-14-9-16(23)21(32-13-20(24)27)19(10-14)30-5-2/h4,6-7,9-12H,1,5,8,13H2,2-3H3,(H2,24,27)(H,26,28)/b25-12+
InChIKeyGYDOQYGNWQYMGH-BRJLIKDPSA-N
MW553.35 g/mol
LogP2.89
Rot. Bonds12

About N-[(E)-[4-(2-amino-2-oxoethoxy)-3-ethoxy-5-iodophenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide

N-[(E)-[4-(2-amino-2-oxoethoxy)-3-ethoxy-5-iodophenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide (PubChem CID 126318858) has the molecular formula C22H24IN3O6 and a molecular weight of 553.35 g/mol. Its IUPAC name is N-[(E)-[4-(2-amino-2-oxoethoxy)-3-ethoxy-5-iodophenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide.

Molecular Properties

Compound NameN-[(E)-[4-(2-amino-2-oxoethoxy)-3-ethoxy-5-iodophenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
PubChem CID126318858
Molecular FormulaC22H24IN3O6
Molecular Weight553.35 g/mol
Exact Mass553.07
IUPAC NameN-[(E)-[4-(2-amino-2-oxoethoxy)-3-ethoxy-5-iodophenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
SMILESC=CCOc1ccc(C(=O)N/N=C/c2cc(I)c(OCC(N)=O)c(OCC)c2)cc1OC
InChIInChI=1S/C22H24IN3O6/c1-4-8-31-17-7-6-15(11-18(17)29-3)22(28)26-25-12-14-9-16(23)21(32-13-20(24)27)19(10-14)30-5-2/h4,6-7,9-12H,1,5,8,13H2,2-3H3,(H2,24,27)(H,26,28)/b25-12+
InChIKeyGYDOQYGNWQYMGH-BRJLIKDPSA-N
XLogP2.89
TPSA121.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.35
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-[(E)-[4-(2-amino-2-oxoethoxy)-3-ethoxy-5-iodophenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide
CID 126319007
4-ethoxy-N-[(E)-(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-3-methoxybenzamide
CID 126329471
2-[4-[(E)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]-2-ethoxy-6-iodophenoxy]acetic acid
CID 126321569
N-[(E)-[4-(2-amino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide
CID 126317475
N-[(E)-[4-(2-amino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
CID 126307160
N-[(E)-[4-(2-amino-2-oxoethoxy)-3-ethoxy-5-iodophenyl]methylideneamino]-4-methylbenzamide
CID 126260018
N-[(E)-(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-3,4-dimethoxybenzamide
CID 126324368
N-[(E)-[3-ethoxy-5-iodo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 126322604
3-ethoxy-N-[(E)-[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4-prop-2-enoxybenzamide
CID 126317583
N-[(E)-[3-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
CID 126324774
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3,4-diethoxybenzamide
CID 126324627
4-[[2-iodo-6-methoxy-4-[(E)-[(3-methoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 126308618

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-(2-amino-2-oxoethoxy)-3-ethoxy-5-iodophenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide?
The IUPAC name of N-[(E)-[4-(2-amino-2-oxoethoxy)-3-ethoxy-5-iodophenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide (CID 126318858) is N-[(E)-[4-(2-amino-2-oxoethoxy)-3-ethoxy-5-iodophenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide.
What is the SMILES notation for N-[(E)-[4-(2-amino-2-oxoethoxy)-3-ethoxy-5-iodophenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide?
The canonical SMILES for N-[(E)-[4-(2-amino-2-oxoethoxy)-3-ethoxy-5-iodophenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide is C=CCOc1ccc(C(=O)N/N=C/c2cc(I)c(OCC(N)=O)c(OCC)c2)cc1OC.
What is the InChIKey of N-[(E)-[4-(2-amino-2-oxoethoxy)-3-ethoxy-5-iodophenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide?
The InChIKey is GYDOQYGNWQYMGH-BRJLIKDPSA-N. The full InChI is InChI=1S/C22H24IN3O6/c1-4-8-31-17-7-6-15(11-18(17)29-3)22(28)26-25-12-14-9-16(23)21(32-13-20(24)27)19(10-14)30-5-2/h4,6-7,9-12H,1,5,8,13H2,2-3H3,(H2,24,27)(H,26,28)/b25-12+.
What are the key properties of N-[(E)-[4-(2-amino-2-oxoethoxy)-3-ethoxy-5-iodophenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide?
N-[(E)-[4-(2-amino-2-oxoethoxy)-3-ethoxy-5-iodophenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide has a molecular weight of 553.35 g/mol, XLogP of 2.89, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-(2-amino-2-oxoethoxy)-3-ethoxy-5-iodophenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide is sourced from PubChem (CID 126318858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).