N-[(E)-[4-(2-amino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methylideneamino]-4-methylbenzamide

C18H18BrN3O4 — CID 126263379

IUPACN-[(E)-[4-(2-amino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methylideneamino]-4-methylbenzamide
SMILESCOc1cc(/C=N/NC(=O)c2ccc(C)cc2)cc(Br)c1OCC(N)=O
InChIInChI=1S/C18H18BrN3O4/c1-11-3-5-13(6-4-11)18(24)22-21-9-12-7-14(19)17(15(8-12)25-2)26-10-16(20)23/h3-9H,10H2,1-2H3,(H2,20,23)(H,22,24)/b21-9+
InChIKeyRJLOTZMSSPFERM-ZVBGSRNCSA-N
MW420.26 g/mol
LogP2.39
Rot. Bonds7

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

N-[(E)-[4-(2-amino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methylideneamino]-4-methylbenzamide (PubChem CID 126263379) has the molecular formula C18H18BrN3O4 and a molecular weight of 420.26 g/mol. Its IUPAC name is N-[(E)-[4-(2-amino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methylideneamino]-4-methylbenzamide.

Molecular Properties

Compound NameN-[(E)-[4-(2-amino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methylideneamino]-4-methylbenzamide
PubChem CID126263379
Molecular FormulaC18H18BrN3O4
Molecular Weight420.26 g/mol
Exact Mass419.05
IUPAC NameN-[(E)-[4-(2-amino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methylideneamino]-4-methylbenzamide
SMILESCOc1cc(/C=N/NC(=O)c2ccc(C)cc2)cc(Br)c1OCC(N)=O
InChIInChI=1S/C18H18BrN3O4/c1-11-3-5-13(6-4-11)18(24)22-21-9-12-7-14(19)17(15(8-12)25-2)26-10-16(20)23/h3-9H,10H2,1-2H3,(H2,20,23)(H,22,24)/b21-9+
InChIKeyRJLOTZMSSPFERM-ZVBGSRNCSA-N
XLogP2.39
TPSA103.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.26
LogP ≤ 52.39
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-bromo-5-methoxyphenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
CID 126307160
N-[(E)-[4-(2-amino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]methylideneamino]-4-bromobenzamide
CID 126276252
N-[(E)-[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxyphenyl]methylideneamino]-4-bromobenzamide
CID 126271574
2-[2-bromo-4-[(carbamothioylhydrazinylidene)methyl]-6-methoxyphenoxy]acetamide
CID 57363032
N-[(Z)-(3,5-dibromo-4-methoxyphenyl)methylideneamino]-4-methylbenzamide
CID 5430582
N-[(E)-[3-bromo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide
CID 126307211
4-amino-N-[(E)-[3-bromo-4-[2-(dimethylamino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]benzamide
CID 6909101
4-methyl-N-[(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 769086
N-[(E)-[3-bromo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide
CID 126315454
N-[(E)-[4-(2-amino-2-oxoethoxy)-3-ethoxy-5-iodophenyl]methylideneamino]-4-methylbenzamide
CID 126260018
2-[2-bromo-6-methoxy-4-[(pyridine-4-carbonylhydrazinylidene)methyl]phenoxy]acetic acid
CID 5152075
N-[(E)-[4-(2-amino-2-oxoethoxy)-3-iodo-5-methoxyphenyl]methylideneamino]-4-chlorobenzamide
CID 126254737

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-(2-amino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methylideneamino]-4-methylbenzamide?
The IUPAC name of N-[(E)-[4-(2-amino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methylideneamino]-4-methylbenzamide (CID 126263379) is N-[(E)-[4-(2-amino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methylideneamino]-4-methylbenzamide.
What is the SMILES notation for N-[(E)-[4-(2-amino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methylideneamino]-4-methylbenzamide?
The canonical SMILES for N-[(E)-[4-(2-amino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methylideneamino]-4-methylbenzamide is COc1cc(/C=N/NC(=O)c2ccc(C)cc2)cc(Br)c1OCC(N)=O.
What is the InChIKey of N-[(E)-[4-(2-amino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methylideneamino]-4-methylbenzamide?
The InChIKey is RJLOTZMSSPFERM-ZVBGSRNCSA-N. The full InChI is InChI=1S/C18H18BrN3O4/c1-11-3-5-13(6-4-11)18(24)22-21-9-12-7-14(19)17(15(8-12)25-2)26-10-16(20)23/h3-9H,10H2,1-2H3,(H2,20,23)(H,22,24)/b21-9+.
What are the key properties of N-[(E)-[4-(2-amino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methylideneamino]-4-methylbenzamide?
N-[(E)-[4-(2-amino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methylideneamino]-4-methylbenzamide has a molecular weight of 420.26 g/mol, XLogP of 2.39, 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-bromo-5-methoxyphenyl]methylideneamino]-4-methylbenzamide is sourced from PubChem (CID 126263379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).