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

C23H26IN3O6 — CID 126319007

IUPACN-[(E)-[4-(2-amino-2-oxoethoxy)-3-ethoxy-5-iodophenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide
SMILESC=CCOc1ccc(C(=O)N/N=C/c2cc(I)c(OCC(N)=O)c(OCC)c2)cc1OCC
InChIInChI=1S/C23H26IN3O6/c1-4-9-32-18-8-7-16(12-19(18)30-5-2)23(29)27-26-13-15-10-17(24)22(33-14-21(25)28)20(11-15)31-6-3/h4,7-8,10-13H,1,5-6,9,14H2,2-3H3,(H2,25,28)(H,27,29)/b26-13+
InChIKeyNXHSMZNWDYESRM-LGJNPRDNSA-N
MW567.38 g/mol
LogP3.28
Rot. Bonds13

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

N-[(E)-[4-(2-amino-2-oxoethoxy)-3-ethoxy-5-iodophenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide (PubChem CID 126319007) has the molecular formula C23H26IN3O6 and a molecular weight of 567.38 g/mol. Its IUPAC name is N-[(E)-[4-(2-amino-2-oxoethoxy)-3-ethoxy-5-iodophenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide.

Molecular Properties

Compound NameN-[(E)-[4-(2-amino-2-oxoethoxy)-3-ethoxy-5-iodophenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide
PubChem CID126319007
Molecular FormulaC23H26IN3O6
Molecular Weight567.38 g/mol
Exact Mass567.09
IUPAC NameN-[(E)-[4-(2-amino-2-oxoethoxy)-3-ethoxy-5-iodophenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide
SMILESC=CCOc1ccc(C(=O)N/N=C/c2cc(I)c(OCC(N)=O)c(OCC)c2)cc1OCC
InChIInChI=1S/C23H26IN3O6/c1-4-9-32-18-8-7-16(12-19(18)30-5-2)23(29)27-26-13-15-10-17(24)22(33-14-21(25)28)20(11-15)31-6-3/h4,7-8,10-13H,1,5-6,9,14H2,2-3H3,(H2,25,28)(H,27,29)/b26-13+
InChIKeyNXHSMZNWDYESRM-LGJNPRDNSA-N
XLogP3.28
TPSA121.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.38
LogP ≤ 53.28
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-methoxy-4-prop-2-enoxybenzamide
CID 126318858
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-ethoxy-5-iodophenyl]methylideneamino]-4-methylbenzamide
CID 126260018
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
4-ethoxy-N-[(E)-(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]benzamide
CID 17246424
3-ethoxy-N-[(E)-[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4-prop-2-enoxybenzamide
CID 126317583
N-[(E)-[4-(2-amino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
CID 126307160
3-ethoxy-N-[(E)-(3-hydroxyphenyl)methylideneamino]-4-prop-2-enoxybenzamide
CID 126323934
3-ethoxy-4-prop-2-enoxy-N-[(E)-(4-prop-2-enoxyphenyl)methylideneamino]benzamide
CID 126336930
3-ethoxy-N-[(E)-(3-iodo-5-methoxy-4-propoxyphenyl)methylideneamino]-4-methoxybenzamide
CID 126329810
3-ethoxy-N-[(E)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-prop-2-enoxybenzamide
CID 126321478

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-(2-amino-2-oxoethoxy)-3-ethoxy-5-iodophenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide?
The IUPAC name of N-[(E)-[4-(2-amino-2-oxoethoxy)-3-ethoxy-5-iodophenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide (CID 126319007) is N-[(E)-[4-(2-amino-2-oxoethoxy)-3-ethoxy-5-iodophenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide.
What is the SMILES notation for N-[(E)-[4-(2-amino-2-oxoethoxy)-3-ethoxy-5-iodophenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide?
The canonical SMILES for N-[(E)-[4-(2-amino-2-oxoethoxy)-3-ethoxy-5-iodophenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide is C=CCOc1ccc(C(=O)N/N=C/c2cc(I)c(OCC(N)=O)c(OCC)c2)cc1OCC.
What is the InChIKey of N-[(E)-[4-(2-amino-2-oxoethoxy)-3-ethoxy-5-iodophenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide?
The InChIKey is NXHSMZNWDYESRM-LGJNPRDNSA-N. The full InChI is InChI=1S/C23H26IN3O6/c1-4-9-32-18-8-7-16(12-19(18)30-5-2)23(29)27-26-13-15-10-17(24)22(33-14-21(25)28)20(11-15)31-6-3/h4,7-8,10-13H,1,5-6,9,14H2,2-3H3,(H2,25,28)(H,27,29)/b26-13+.
What are the key properties of N-[(E)-[4-(2-amino-2-oxoethoxy)-3-ethoxy-5-iodophenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide?
N-[(E)-[4-(2-amino-2-oxoethoxy)-3-ethoxy-5-iodophenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide has a molecular weight of 567.38 g/mol, XLogP of 3.28, 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-amino-2-oxoethoxy)-3-ethoxy-5-iodophenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide is sourced from PubChem (CID 126319007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).