N-[(E)-[4-(2-amino-2-oxoethoxy)-3,5-dibromophenyl]methylideneamino]-3-methoxybenzamide

C17H15Br2N3O4 — CID 126273928

IUPACN-[(E)-[4-(2-amino-2-oxoethoxy)-3,5-dibromophenyl]methylideneamino]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)N/N=C/c2cc(Br)c(OCC(N)=O)c(Br)c2)c1
InChIInChI=1S/C17H15Br2N3O4/c1-25-12-4-2-3-11(7-12)17(24)22-21-8-10-5-13(18)16(14(19)6-10)26-9-15(20)23/h2-8H,9H2,1H3,(H2,20,23)(H,22,24)/b21-8+
InChIKeyWDVCFRSYPWZQSO-ODCIPOBUSA-N
MW485.13 g/mol
LogP2.85
Rot. Bonds7

About N-[(E)-[4-(2-amino-2-oxoethoxy)-3,5-dibromophenyl]methylideneamino]-3-methoxybenzamide

N-[(E)-[4-(2-amino-2-oxoethoxy)-3,5-dibromophenyl]methylideneamino]-3-methoxybenzamide (PubChem CID 126273928) has the molecular formula C17H15Br2N3O4 and a molecular weight of 485.13 g/mol. Its IUPAC name is N-[(E)-[4-(2-amino-2-oxoethoxy)-3,5-dibromophenyl]methylideneamino]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[(E)-[4-(2-amino-2-oxoethoxy)-3,5-dibromophenyl]methylideneamino]-3-methoxybenzamide
PubChem CID126273928
Molecular FormulaC17H15Br2N3O4
Molecular Weight485.13 g/mol
Exact Mass482.94
IUPAC NameN-[(E)-[4-(2-amino-2-oxoethoxy)-3,5-dibromophenyl]methylideneamino]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)N/N=C/c2cc(Br)c(OCC(N)=O)c(Br)c2)c1
InChIInChI=1S/C17H15Br2N3O4/c1-25-12-4-2-3-11(7-12)17(24)22-21-8-10-5-13(18)16(14(19)6-10)26-9-15(20)23/h2-8H,9H2,1H3,(H2,20,23)(H,22,24)/b21-8+
InChIKeyWDVCFRSYPWZQSO-ODCIPOBUSA-N
XLogP2.85
TPSA103.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.13
LogP ≤ 52.85
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-[(Z)-[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-3-methoxybenzamide
CID 5412030
N-[(E)-[3,5-dibromo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxybenzamide
CID 126260172
N-[(E)-[3,5-dibromo-4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxybenzamide
CID 126263280
N-[(E)-[4-(2-amino-2-oxoethoxy)-3,5-dibromophenyl]methylideneamino]-3-nitrobenzamide
CID 126270832
N-[(E)-[2-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-3-methoxybenzamide
CID 126273932
N-[(E)-[4-(2-amino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methylideneamino]-4-methylbenzamide
CID 126263379
N-[(E)-[4-(2-amino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
CID 126307160
3-amino-N-[(Z)-(3,5-dibromo-4-methoxyphenyl)methylideneamino]benzamide
CID 110512236
N-(benzylideneamino)-3-methoxybenzamide
CID 3517169
N-[(3,4-dichlorophenyl)methylideneamino]-3-methoxybenzamide
CID 5069524
N-[(E)-[4-(2-amino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]methylideneamino]-4-bromobenzamide
CID 126276252
N-[(3,4-dihydroxyphenyl)methylideneamino]-3-methoxybenzamide
CID 4056523

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-(2-amino-2-oxoethoxy)-3,5-dibromophenyl]methylideneamino]-3-methoxybenzamide?
The IUPAC name of N-[(E)-[4-(2-amino-2-oxoethoxy)-3,5-dibromophenyl]methylideneamino]-3-methoxybenzamide (CID 126273928) is N-[(E)-[4-(2-amino-2-oxoethoxy)-3,5-dibromophenyl]methylideneamino]-3-methoxybenzamide.
What is the SMILES notation for N-[(E)-[4-(2-amino-2-oxoethoxy)-3,5-dibromophenyl]methylideneamino]-3-methoxybenzamide?
The canonical SMILES for N-[(E)-[4-(2-amino-2-oxoethoxy)-3,5-dibromophenyl]methylideneamino]-3-methoxybenzamide is COc1cccc(C(=O)N/N=C/c2cc(Br)c(OCC(N)=O)c(Br)c2)c1.
What is the InChIKey of N-[(E)-[4-(2-amino-2-oxoethoxy)-3,5-dibromophenyl]methylideneamino]-3-methoxybenzamide?
The InChIKey is WDVCFRSYPWZQSO-ODCIPOBUSA-N. The full InChI is InChI=1S/C17H15Br2N3O4/c1-25-12-4-2-3-11(7-12)17(24)22-21-8-10-5-13(18)16(14(19)6-10)26-9-15(20)23/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)-3,5-dibromophenyl]methylideneamino]-3-methoxybenzamide?
N-[(E)-[4-(2-amino-2-oxoethoxy)-3,5-dibromophenyl]methylideneamino]-3-methoxybenzamide has a molecular weight of 485.13 g/mol, XLogP of 2.85, 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)-3,5-dibromophenyl]methylideneamino]-3-methoxybenzamide is sourced from PubChem (CID 126273928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).