2-(4-bromoanilino)-N-[(Z)-[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]acetamide

C27H23BrIN3O3 — CID 126361542

IUPAC2-(4-bromoanilino)-N-[(Z)-[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]acetamide
SMILESCOc1cc(/C=N\NC(=O)CNc2ccc(Br)cc2)cc(I)c1OCc1cccc2ccccc12
InChIInChI=1S/C27H23BrIN3O3/c1-34-25-14-18(15-31-32-26(33)16-30-22-11-9-21(28)10-12-22)13-24(29)27(25)35-17-20-7-4-6-19-5-2-3-8-23(19)20/h2-15,30H,16-17H2,1H3,(H,32,33)/b31-15-
InChIKeyFTPDQLWWQMVODJ-BVMLUPFRSA-N
MW644.31 g/mol
LogP6.36
Rot. Bonds9

About 2-(4-bromoanilino)-N-[(Z)-[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]acetamide

2-(4-bromoanilino)-N-[(Z)-[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]acetamide (PubChem CID 126361542) has the molecular formula C27H23BrIN3O3 and a molecular weight of 644.31 g/mol. Its IUPAC name is 2-(4-bromoanilino)-N-[(Z)-[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-(4-bromoanilino)-N-[(Z)-[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]acetamide
PubChem CID126361542
Molecular FormulaC27H23BrIN3O3
Molecular Weight644.31 g/mol
Exact Mass643.00
IUPAC Name2-(4-bromoanilino)-N-[(Z)-[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]acetamide
SMILESCOc1cc(/C=N\NC(=O)CNc2ccc(Br)cc2)cc(I)c1OCc1cccc2ccccc12
InChIInChI=1S/C27H23BrIN3O3/c1-34-25-14-18(15-31-32-26(33)16-30-22-11-9-21(28)10-12-22)13-24(29)27(25)35-17-20-7-4-6-19-5-2-3-8-23(19)20/h2-15,30H,16-17H2,1H3,(H,32,33)/b31-15-
InChIKeyFTPDQLWWQMVODJ-BVMLUPFRSA-N
XLogP6.36
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.31
LogP ≤ 56.36
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'}

Analyze 2-(4-bromoanilino)-N-[(Z)-[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-bromophenyl)-N-[(E)-[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]acetamide
CID 99665428
2-(4-bromoanilino)-N-[(Z)-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 126362656
N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-naphthalen-1-ylacetamide
CID 126262498
N-[(Z)-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-(4-fluoroanilino)acetamide
CID 126363332
N-[(Z)-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-(4-bromophenyl)acetamide
CID 19061286
2-(4-bromoanilino)-N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]acetamide
CID 126364183
2-(4-bromoanilino)-N-[(Z)-(3-ethoxy-5-iodo-4-methoxyphenyl)methylideneamino]acetamide
CID 126368878
N-[(Z)-(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-2-naphthalen-1-ylacetamide
CID 6281145
2-anilino-N-[(Z)-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]acetamide
CID 126380581
5,7-dibromo-N-[(Z)-[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 21375541
N-[(E)-[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-methylbenzamide
CID 19060876
N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-2-naphthalen-1-ylacetamide
CID 126261909

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromoanilino)-N-[(Z)-[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]acetamide?
The IUPAC name of 2-(4-bromoanilino)-N-[(Z)-[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]acetamide (CID 126361542) is 2-(4-bromoanilino)-N-[(Z)-[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]acetamide.
What is the SMILES notation for 2-(4-bromoanilino)-N-[(Z)-[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]acetamide?
The canonical SMILES for 2-(4-bromoanilino)-N-[(Z)-[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]acetamide is COc1cc(/C=N\NC(=O)CNc2ccc(Br)cc2)cc(I)c1OCc1cccc2ccccc12.
What is the InChIKey of 2-(4-bromoanilino)-N-[(Z)-[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]acetamide?
The InChIKey is FTPDQLWWQMVODJ-BVMLUPFRSA-N. The full InChI is InChI=1S/C27H23BrIN3O3/c1-34-25-14-18(15-31-32-26(33)16-30-22-11-9-21(28)10-12-22)13-24(29)27(25)35-17-20-7-4-6-19-5-2-3-8-23(19)20/h2-15,30H,16-17H2,1H3,(H,32,33)/b31-15-.
What are the key properties of 2-(4-bromoanilino)-N-[(Z)-[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]acetamide?
2-(4-bromoanilino)-N-[(Z)-[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]acetamide has a molecular weight of 644.31 g/mol, XLogP of 6.36, 9 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-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]acetamide is sourced from PubChem (CID 126361542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).