2-(1,3-benzodioxol-5-ylamino)-N-[[3,5-dibromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]acetamide

C23H18Br3N3O4 — CID 4076916

IUPAC2-(1,3-benzodioxol-5-ylamino)-N-[[3,5-dibromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]acetamide
SMILESO=C(CNc1ccc2c(c1)OCO2)NN=Cc1cc(Br)c(OCc2ccc(Br)cc2)c(Br)c1
InChIInChI=1S/C23H18Br3N3O4/c24-16-3-1-14(2-4-16)12-31-23-18(25)7-15(8-19(23)26)10-28-29-22(30)11-27-17-5-6-20-21(9-17)33-13-32-20/h1-10,27H,11-13H2,(H,29,30)
InChIKeyUQDBUYQEJPEVGN-UHFFFAOYSA-N
MW640.13 g/mol
LogP5.84
Rot. Bonds8

About 2-(1,3-benzodioxol-5-ylamino)-N-[[3,5-dibromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]acetamide

2-(1,3-benzodioxol-5-ylamino)-N-[[3,5-dibromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]acetamide (PubChem CID 4076916) has the molecular formula C23H18Br3N3O4 and a molecular weight of 640.13 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylamino)-N-[[3,5-dibromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylamino)-N-[[3,5-dibromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]acetamide
PubChem CID4076916
Molecular FormulaC23H18Br3N3O4
Molecular Weight640.13 g/mol
Exact Mass636.88
IUPAC Name2-(1,3-benzodioxol-5-ylamino)-N-[[3,5-dibromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]acetamide
SMILESO=C(CNc1ccc2c(c1)OCO2)NN=Cc1cc(Br)c(OCc2ccc(Br)cc2)c(Br)c1
InChIInChI=1S/C23H18Br3N3O4/c24-16-3-1-14(2-4-16)12-31-23-18(25)7-15(8-19(23)26)10-28-29-22(30)11-27-17-5-6-20-21(9-17)33-13-32-20/h1-10,27H,11-13H2,(H,29,30)
InChIKeyUQDBUYQEJPEVGN-UHFFFAOYSA-N
XLogP5.84
TPSA81.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.13
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'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-ylamino)-N-[(Z)-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 126155573
2-(4-bromoanilino)-N-[(Z)-[3,5-dibromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 126370242
N-[2-[2-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 3585836
2-(1,3-benzodioxol-5-ylamino)-N-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
CID 1271423
2-(4-bromophenyl)-N-[(E)-(3,5-dibromo-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 98050540
2-(1,3-benzodioxol-5-yl)-N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]acetamide
CID 126168423
N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-fluoroanilino)acetamide
CID 126368738
2-(4-bromoanilino)-N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 126361897
2-(1,3-benzodioxol-5-yl)-N-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 3668001
2-anilino-N-[(Z)-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]acetamide
CID 126380581
2-(4-chloroanilino)-N-[(Z)-[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 126371268
N-[(E)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 126371261

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylamino)-N-[[3,5-dibromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]acetamide?
The IUPAC name of 2-(1,3-benzodioxol-5-ylamino)-N-[[3,5-dibromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]acetamide (CID 4076916) is 2-(1,3-benzodioxol-5-ylamino)-N-[[3,5-dibromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]acetamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylamino)-N-[[3,5-dibromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]acetamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylamino)-N-[[3,5-dibromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]acetamide is O=C(CNc1ccc2c(c1)OCO2)NN=Cc1cc(Br)c(OCc2ccc(Br)cc2)c(Br)c1.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylamino)-N-[[3,5-dibromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]acetamide?
The InChIKey is UQDBUYQEJPEVGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Br3N3O4/c24-16-3-1-14(2-4-16)12-31-23-18(25)7-15(8-19(23)26)10-28-29-22(30)11-27-17-5-6-20-21(9-17)33-13-32-20/h1-10,27H,11-13H2,(H,29,30).
What are the key properties of 2-(1,3-benzodioxol-5-ylamino)-N-[[3,5-dibromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]acetamide?
2-(1,3-benzodioxol-5-ylamino)-N-[[3,5-dibromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]acetamide has a molecular weight of 640.13 g/mol, XLogP of 5.84, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylamino)-N-[[3,5-dibromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]acetamide is sourced from PubChem (CID 4076916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).