2-(4-bromoanilino)-N-[(Z)-(3-ethoxy-5-iodo-4-methoxyphenyl)methylideneamino]acetamide

C18H19BrIN3O3 — CID 126368878

IUPAC2-(4-bromoanilino)-N-[(Z)-(3-ethoxy-5-iodo-4-methoxyphenyl)methylideneamino]acetamide
SMILESCCOc1cc(/C=N\NC(=O)CNc2ccc(Br)cc2)cc(I)c1OC
InChIInChI=1S/C18H19BrIN3O3/c1-3-26-16-9-12(8-15(20)18(16)25-2)10-22-23-17(24)11-21-14-6-4-13(19)5-7-14/h4-10,21H,3,11H2,1-2H3,(H,23,24)/b22-10-
InChIKeyWGZJWTMRZXSOJY-YVNNLAQVSA-N
MW532.18 g/mol
LogP4.02
Rot. Bonds8

About 2-(4-bromoanilino)-N-[(Z)-(3-ethoxy-5-iodo-4-methoxyphenyl)methylideneamino]acetamide

2-(4-bromoanilino)-N-[(Z)-(3-ethoxy-5-iodo-4-methoxyphenyl)methylideneamino]acetamide (PubChem CID 126368878) has the molecular formula C18H19BrIN3O3 and a molecular weight of 532.18 g/mol. Its IUPAC name is 2-(4-bromoanilino)-N-[(Z)-(3-ethoxy-5-iodo-4-methoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(4-bromoanilino)-N-[(Z)-(3-ethoxy-5-iodo-4-methoxyphenyl)methylideneamino]acetamide
PubChem CID126368878
Molecular FormulaC18H19BrIN3O3
Molecular Weight532.18 g/mol
Exact Mass530.97
IUPAC Name2-(4-bromoanilino)-N-[(Z)-(3-ethoxy-5-iodo-4-methoxyphenyl)methylideneamino]acetamide
SMILESCCOc1cc(/C=N\NC(=O)CNc2ccc(Br)cc2)cc(I)c1OC
InChIInChI=1S/C18H19BrIN3O3/c1-3-26-16-9-12(8-15(20)18(16)25-2)10-22-23-17(24)11-21-14-6-4-13(19)5-7-14/h4-10,21H,3,11H2,1-2H3,(H,23,24)/b22-10-
InChIKeyWGZJWTMRZXSOJY-YVNNLAQVSA-N
XLogP4.02
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.18
LogP ≤ 54.02
H-Bond Donors ≤ 52
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

2-(4-bromoanilino)-N-[(Z)-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 126362656
N-[(Z)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-2-(4-iodoanilino)acetamide
CID 126274682
2-(4-bromoanilino)-N-[(Z)-[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]acetamide
CID 126361542
N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-2-(4-methoxyphenyl)acetamide
CID 126156321
2-anilino-N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]acetamide
CID 126390386
ethyl 2-[4-[(Z)-[[2-(4-bromophenyl)acetyl]hydrazinylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate
CID 98050703
2-anilino-N-[(Z)-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]acetamide
CID 126380581
N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-2-(4-iodoanilino)acetamide
CID 126049956
2-(4-bromoanilino)-N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]acetamide
CID 126349823
N-[(Z)-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-(4-fluoroanilino)acetamide
CID 126363332
2-(1,3-benzodioxol-5-ylamino)-N-[(E)-(3-iodo-4,5-dimethoxyphenyl)methylideneamino]acetamide
CID 46738470
N-(3-chloro-4-methylphenyl)-N'-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylideneamino]butanediamide
CID 4215049

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromoanilino)-N-[(Z)-(3-ethoxy-5-iodo-4-methoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-(4-bromoanilino)-N-[(Z)-(3-ethoxy-5-iodo-4-methoxyphenyl)methylideneamino]acetamide (CID 126368878) is 2-(4-bromoanilino)-N-[(Z)-(3-ethoxy-5-iodo-4-methoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(4-bromoanilino)-N-[(Z)-(3-ethoxy-5-iodo-4-methoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(4-bromoanilino)-N-[(Z)-(3-ethoxy-5-iodo-4-methoxyphenyl)methylideneamino]acetamide is CCOc1cc(/C=N\NC(=O)CNc2ccc(Br)cc2)cc(I)c1OC.
What is the InChIKey of 2-(4-bromoanilino)-N-[(Z)-(3-ethoxy-5-iodo-4-methoxyphenyl)methylideneamino]acetamide?
The InChIKey is WGZJWTMRZXSOJY-YVNNLAQVSA-N. The full InChI is InChI=1S/C18H19BrIN3O3/c1-3-26-16-9-12(8-15(20)18(16)25-2)10-22-23-17(24)11-21-14-6-4-13(19)5-7-14/h4-10,21H,3,11H2,1-2H3,(H,23,24)/b22-10-.
What are the key properties of 2-(4-bromoanilino)-N-[(Z)-(3-ethoxy-5-iodo-4-methoxyphenyl)methylideneamino]acetamide?
2-(4-bromoanilino)-N-[(Z)-(3-ethoxy-5-iodo-4-methoxyphenyl)methylideneamino]acetamide has a molecular weight of 532.18 g/mol, XLogP of 4.02, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromoanilino)-N-[(Z)-(3-ethoxy-5-iodo-4-methoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 126368878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).