N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-2-(4-methoxyphenyl)acetamide

C25H24BrIN2O4 — CID 126156321

IUPACN-[(Z)-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-2-(4-methoxyphenyl)acetamide
SMILESCCOc1cc(/C=N\NC(=O)Cc2ccc(OC)cc2)cc(I)c1OCc1ccc(Br)cc1
InChIInChI=1S/C25H24BrIN2O4/c1-3-32-23-13-19(12-22(27)25(23)33-16-18-4-8-20(26)9-5-18)15-28-29-24(30)14-17-6-10-21(31-2)11-7-17/h4-13,15H,3,14,16H2,1-2H3,(H,29,30)/b28-15-
InChIKeyYRPVHXPTUNQXLT-MBTHVWNTSA-N
MW623.29 g/mol
LogP5.73
Rot. Bonds10

About N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-2-(4-methoxyphenyl)acetamide

N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-2-(4-methoxyphenyl)acetamide (PubChem CID 126156321) has the molecular formula C25H24BrIN2O4 and a molecular weight of 623.29 g/mol. Its IUPAC name is N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-2-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound NameN-[(Z)-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-2-(4-methoxyphenyl)acetamide
PubChem CID126156321
Molecular FormulaC25H24BrIN2O4
Molecular Weight623.29 g/mol
Exact Mass622.00
IUPAC NameN-[(Z)-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-2-(4-methoxyphenyl)acetamide
SMILESCCOc1cc(/C=N\NC(=O)Cc2ccc(OC)cc2)cc(I)c1OCc1ccc(Br)cc1
InChIInChI=1S/C25H24BrIN2O4/c1-3-32-23-13-19(12-22(27)25(23)33-16-18-4-8-20(26)9-5-18)15-28-29-24(30)14-17-6-10-21(31-2)11-7-17/h4-13,15H,3,14,16H2,1-2H3,(H,29,30)/b28-15-
InChIKeyYRPVHXPTUNQXLT-MBTHVWNTSA-N
XLogP5.73
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.29
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-2-naphthalen-1-ylacetamide
CID 126261909
ethyl 2-[4-[(Z)-[[2-(4-bromophenyl)acetyl]hydrazinylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate
CID 98050703
N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-naphthalen-1-ylacetamide
CID 126262498
N-[(Z)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxyphenyl)acetamide
CID 124558998
2-(4-bromophenyl)-N-[(Z)-(3,5-diiodo-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 19061261
N-[(3,4-diethoxy-5-iodophenyl)methylideneamino]-2-[[2-(4-methoxyphenyl)acetyl]amino]propanamide
CID 4555556
N-[(Z)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-(4-bromophenyl)acetamide
CID 19061311
2-(4-bromophenyl)-N-[(E)-[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]acetamide
CID 99665428
N-[(E)-[3-ethoxy-5-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
CID 126239386
2-(1,3-benzodioxol-5-yl)-N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]acetamide
CID 126168423
N-[(E)-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
CID 126329427
2-(4-bromoanilino)-N-[(Z)-(3-ethoxy-5-iodo-4-methoxyphenyl)methylideneamino]acetamide
CID 126368878

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-2-(4-methoxyphenyl)acetamide?
The IUPAC name of N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-2-(4-methoxyphenyl)acetamide (CID 126156321) is N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-2-(4-methoxyphenyl)acetamide.
What is the SMILES notation for N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-2-(4-methoxyphenyl)acetamide?
The canonical SMILES for N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-2-(4-methoxyphenyl)acetamide is CCOc1cc(/C=N\NC(=O)Cc2ccc(OC)cc2)cc(I)c1OCc1ccc(Br)cc1.
What is the InChIKey of N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-2-(4-methoxyphenyl)acetamide?
The InChIKey is YRPVHXPTUNQXLT-MBTHVWNTSA-N. The full InChI is InChI=1S/C25H24BrIN2O4/c1-3-32-23-13-19(12-22(27)25(23)33-16-18-4-8-20(26)9-5-18)15-28-29-24(30)14-17-6-10-21(31-2)11-7-17/h4-13,15H,3,14,16H2,1-2H3,(H,29,30)/b28-15-.
What are the key properties of N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-2-(4-methoxyphenyl)acetamide?
N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-2-(4-methoxyphenyl)acetamide has a molecular weight of 623.29 g/mol, XLogP of 5.73, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-2-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 126156321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).