N-[(E)-[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxyphenyl]methylideneamino]-4-bromobenzamide

C17H15BrClN3O4 — CID 126271574

IUPACN-[(E)-[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxyphenyl]methylideneamino]-4-bromobenzamide
SMILESCOc1cc(/C=N/NC(=O)c2ccc(Br)cc2)cc(Cl)c1OCC(N)=O
InChIInChI=1S/C17H15BrClN3O4/c1-25-14-7-10(6-13(19)16(14)26-9-15(20)23)8-21-22-17(24)11-2-4-12(18)5-3-11/h2-8H,9H2,1H3,(H2,20,23)(H,22,24)/b21-8+
InChIKeyICERXLZTAMYZKO-ODCIPOBUSA-N
MW440.68 g/mol
LogP2.74
Rot. Bonds7

About N-[(E)-[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxyphenyl]methylideneamino]-4-bromobenzamide

N-[(E)-[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxyphenyl]methylideneamino]-4-bromobenzamide (PubChem CID 126271574) has the molecular formula C17H15BrClN3O4 and a molecular weight of 440.68 g/mol. Its IUPAC name is N-[(E)-[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxyphenyl]methylideneamino]-4-bromobenzamide.

Molecular Properties

Compound NameN-[(E)-[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxyphenyl]methylideneamino]-4-bromobenzamide
PubChem CID126271574
Molecular FormulaC17H15BrClN3O4
Molecular Weight440.68 g/mol
Exact Mass438.99
IUPAC NameN-[(E)-[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxyphenyl]methylideneamino]-4-bromobenzamide
SMILESCOc1cc(/C=N/NC(=O)c2ccc(Br)cc2)cc(Cl)c1OCC(N)=O
InChIInChI=1S/C17H15BrClN3O4/c1-25-14-7-10(6-13(19)16(14)26-9-15(20)23)8-21-22-17(24)11-2-4-12(18)5-3-11/h2-8H,9H2,1H3,(H2,20,23)(H,22,24)/b21-8+
InChIKeyICERXLZTAMYZKO-ODCIPOBUSA-N
XLogP2.74
TPSA103.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.68
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-chloro-5-ethoxyphenyl]methylideneamino]-4-bromobenzamide
CID 126273147
N-[(E)-[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxyphenyl]methylideneamino]-3-methoxy-4-propoxybenzamide
CID 126343051
4-bromo-N-[(3-chloro-5-methoxy-4-octoxyphenyl)methylideneamino]benzamide
CID 5184959
N-[(E)-[4-(2-amino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methylideneamino]-4-methylbenzamide
CID 126263379
N-[(E)-[4-(2-amino-2-oxoethoxy)-3-chloro-5-ethoxyphenyl]methylideneamino]-4-chlorobenzamide
CID 126258500
N-[(E)-[4-(2-amino-2-oxoethoxy)-3-iodo-5-methoxyphenyl]methylideneamino]-4-chlorobenzamide
CID 126254737
2-[2-chloro-4-[(Z)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]acetic acid
CID 126201965
4-bromo-N-[(E)-[3-chloro-5-ethoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126382945
N-[(E)-[4-(2-amino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]methylideneamino]-4-bromobenzamide
CID 126276252
N-[(E)-[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
CID 126329308
N-[(E)-[4-[2-(4-bromophenoxy)ethoxy]-3-chloro-5-methoxyphenyl]methylideneamino]pyridine-4-carboxamide
CID 6877152
N-[(E)-[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide
CID 126328953

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxyphenyl]methylideneamino]-4-bromobenzamide?
The IUPAC name of N-[(E)-[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxyphenyl]methylideneamino]-4-bromobenzamide (CID 126271574) is N-[(E)-[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxyphenyl]methylideneamino]-4-bromobenzamide.
What is the SMILES notation for N-[(E)-[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxyphenyl]methylideneamino]-4-bromobenzamide?
The canonical SMILES for N-[(E)-[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxyphenyl]methylideneamino]-4-bromobenzamide is COc1cc(/C=N/NC(=O)c2ccc(Br)cc2)cc(Cl)c1OCC(N)=O.
What is the InChIKey of N-[(E)-[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxyphenyl]methylideneamino]-4-bromobenzamide?
The InChIKey is ICERXLZTAMYZKO-ODCIPOBUSA-N. The full InChI is InChI=1S/C17H15BrClN3O4/c1-25-14-7-10(6-13(19)16(14)26-9-15(20)23)8-21-22-17(24)11-2-4-12(18)5-3-11/h2-8H,9H2,1H3,(H2,20,23)(H,22,24)/b21-8+.
What are the key properties of N-[(E)-[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxyphenyl]methylideneamino]-4-bromobenzamide?
N-[(E)-[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxyphenyl]methylideneamino]-4-bromobenzamide has a molecular weight of 440.68 g/mol, XLogP of 2.74, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxyphenyl]methylideneamino]-4-bromobenzamide is sourced from PubChem (CID 126271574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).