2-(1,3-benzodioxol-5-yl)-N-[(E)-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]acetamide

C25H23BrN2O5 — CID 21379889

IUPAC2-(1,3-benzodioxol-5-yl)-N-[(E)-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]acetamide
SMILESCCOc1cc(/C=N/NC(=O)Cc2ccc3c(c2)OCO3)ccc1OCc1ccc(Br)cc1
InChIInChI=1S/C25H23BrN2O5/c1-2-30-23-12-19(6-10-21(23)31-15-17-3-7-20(26)8-4-17)14-27-28-25(29)13-18-5-9-22-24(11-18)33-16-32-22/h3-12,14H,2,13,15-16H2,1H3,(H,28,29)/b27-14+
InChIKeyPVCNNTMHUQSDIF-MZJWZYIUSA-N
MW511.37 g/mol
LogP4.85
Rot. Bonds9

About 2-(1,3-benzodioxol-5-yl)-N-[(E)-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]acetamide

2-(1,3-benzodioxol-5-yl)-N-[(E)-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]acetamide (PubChem CID 21379889) has the molecular formula C25H23BrN2O5 and a molecular weight of 511.37 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-N-[(E)-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-N-[(E)-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]acetamide
PubChem CID21379889
Molecular FormulaC25H23BrN2O5
Molecular Weight511.37 g/mol
Exact Mass510.08
IUPAC Name2-(1,3-benzodioxol-5-yl)-N-[(E)-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]acetamide
SMILESCCOc1cc(/C=N/NC(=O)Cc2ccc3c(c2)OCO3)ccc1OCc1ccc(Br)cc1
InChIInChI=1S/C25H23BrN2O5/c1-2-30-23-12-19(6-10-21(23)31-15-17-3-7-20(26)8-4-17)14-27-28-25(29)13-18-5-9-22-24(11-18)33-16-32-22/h3-12,14H,2,13,15-16H2,1H3,(H,28,29)/b27-14+
InChIKeyPVCNNTMHUQSDIF-MZJWZYIUSA-N
XLogP4.85
TPSA78.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.37
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-(1,3-benzodioxol-5-yl)-N-[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]acetamide
CID 126054556
N-[(E)-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-(4-ethylphenyl)acetamide
CID 126368592
2-(1,3-benzodioxol-5-yl)-N-[(E)-(3-bromo-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 21379908
2-(1,3-benzodioxol-5-yl)-N-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 3668001
2-(1,3-benzodioxol-5-yl)-N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]acetamide
CID 126168423
N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[4-[2-(4-bromoanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]oxamide
CID 126175719
[4-[(E)-(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-bromobenzoate
CID 39451112
N-[(E)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 126371261
2-(1,3-benzodioxol-5-yl)-N-[(Z)-(3,4-diethoxy-5-iodophenyl)methylideneamino]acetamide
CID 126152150
N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-(cyclohexylamino)acetamide
CID 126385174
2-(4-bromophenyl)-N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]acetamide
CID 98050568
2-(2,4-dimethylphenyl)-N-[(E)-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide
CID 133144043

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[(E)-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]acetamide?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[(E)-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]acetamide (CID 21379889) is 2-(1,3-benzodioxol-5-yl)-N-[(E)-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]acetamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-N-[(E)-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]acetamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-N-[(E)-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]acetamide is CCOc1cc(/C=N/NC(=O)Cc2ccc3c(c2)OCO3)ccc1OCc1ccc(Br)cc1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-N-[(E)-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]acetamide?
The InChIKey is PVCNNTMHUQSDIF-MZJWZYIUSA-N. The full InChI is InChI=1S/C25H23BrN2O5/c1-2-30-23-12-19(6-10-21(23)31-15-17-3-7-20(26)8-4-17)14-27-28-25(29)13-18-5-9-22-24(11-18)33-16-32-22/h3-12,14H,2,13,15-16H2,1H3,(H,28,29)/b27-14+.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-N-[(E)-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]acetamide?
2-(1,3-benzodioxol-5-yl)-N-[(E)-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]acetamide has a molecular weight of 511.37 g/mol, XLogP of 4.85, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-N-[(E)-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]acetamide is sourced from PubChem (CID 21379889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).