2-(1,3-benzodioxol-5-ylamino)-N-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide

C18H18BrN3O5 — CID 1271423

IUPAC2-(1,3-benzodioxol-5-ylamino)-N-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
SMILESCCOc1cc(C=NNC(=O)CNc2ccc3c(c2)OCO3)cc(Br)c1O
InChIInChI=1S/C18H18BrN3O5/c1-2-25-16-6-11(5-13(19)18(16)24)8-21-22-17(23)9-20-12-3-4-14-15(7-12)27-10-26-14/h3-8,20,24H,2,9-10H2,1H3,(H,22,23)
InChIKeyTYAYPXLERICZFQ-UHFFFAOYSA-N
MW436.26 g/mol
LogP2.84
Rot. Bonds7

About 2-(1,3-benzodioxol-5-ylamino)-N-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide

2-(1,3-benzodioxol-5-ylamino)-N-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide (PubChem CID 1271423) has the molecular formula C18H18BrN3O5 and a molecular weight of 436.26 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylamino)-N-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylamino)-N-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
PubChem CID1271423
Molecular FormulaC18H18BrN3O5
Molecular Weight436.26 g/mol
Exact Mass435.04
IUPAC Name2-(1,3-benzodioxol-5-ylamino)-N-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
SMILESCCOc1cc(C=NNC(=O)CNc2ccc3c(c2)OCO3)cc(Br)c1O
InChIInChI=1S/C18H18BrN3O5/c1-2-25-16-6-11(5-13(19)18(16)24)8-21-22-17(23)9-20-12-3-4-14-15(7-12)27-10-26-14/h3-8,20,24H,2,9-10H2,1H3,(H,22,23)
InChIKeyTYAYPXLERICZFQ-UHFFFAOYSA-N
XLogP2.84
TPSA101.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.26
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', '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-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
CID 135592419
N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-methylanilino)acetamide
CID 135419694
2-(3-bromoanilino)-N-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
CID 136670369
N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 135420141
2-(1,3-benzodioxol-5-ylamino)-N-[[3,5-dibromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 4076916
N-[2-[2-[(3-bromo-4,5-diethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 4017798
2-(1,3-benzodioxol-5-ylamino)-N-[(Z)-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 126155573
2-(1,3-benzodioxol-5-ylamino)-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]acetamide
CID 4232210
2-(1,3-benzodioxol-5-ylamino)-N-[(E)-(3-iodo-4,5-dimethoxyphenyl)methylideneamino]acetamide
CID 46738470
ethyl 2-[4-[[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]hydrazinylidene]methyl]-2-bromo-6-ethoxyphenoxy]acetate
CID 4314952
N'-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide
CID 3985767
N-[(Z)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-2-(4-iodoanilino)acetamide
CID 126274682

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylamino)-N-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-(1,3-benzodioxol-5-ylamino)-N-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide (CID 1271423) is 2-(1,3-benzodioxol-5-ylamino)-N-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylamino)-N-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylamino)-N-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide is CCOc1cc(C=NNC(=O)CNc2ccc3c(c2)OCO3)cc(Br)c1O.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylamino)-N-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide?
The InChIKey is TYAYPXLERICZFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3O5/c1-2-25-16-6-11(5-13(19)18(16)24)8-21-22-17(23)9-20-12-3-4-14-15(7-12)27-10-26-14/h3-8,20,24H,2,9-10H2,1H3,(H,22,23).
What are the key properties of 2-(1,3-benzodioxol-5-ylamino)-N-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide?
2-(1,3-benzodioxol-5-ylamino)-N-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide has a molecular weight of 436.26 g/mol, XLogP of 2.84, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylamino)-N-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 1271423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).