N-[2-[2-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide

C20H16BrN3O5 — CID 3678693

IUPACN-[2-[2-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
SMILESC#CCOc1ccc(Br)cc1C=NNC(=O)CNC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H16BrN3O5/c1-2-7-27-16-6-4-15(21)8-14(16)10-23-24-19(25)11-22-20(26)13-3-5-17-18(9-13)29-12-28-17/h1,3-6,8-10H,7,11-12H2,(H,22,26)(H,24,25)
InChIKeyVZUJAPGBBWCAEN-UHFFFAOYSA-N
MW458.27 g/mol
LogP2.07
Rot. Bonds7

About N-[2-[2-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide

N-[2-[2-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 3678693) has the molecular formula C20H16BrN3O5 and a molecular weight of 458.27 g/mol. Its IUPAC name is N-[2-[2-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[2-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
PubChem CID3678693
Molecular FormulaC20H16BrN3O5
Molecular Weight458.27 g/mol
Exact Mass457.03
IUPAC NameN-[2-[2-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
SMILESC#CCOc1ccc(Br)cc1C=NNC(=O)CNC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H16BrN3O5/c1-2-7-27-16-6-4-15(21)8-14(16)10-23-24-19(25)11-22-20(26)13-3-5-17-18(9-13)29-12-28-17/h1,3-6,8-10H,7,11-12H2,(H,22,26)(H,24,25)
InChIKeyVZUJAPGBBWCAEN-UHFFFAOYSA-N
XLogP2.07
TPSA98.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.27
LogP ≤ 52.07
H-Bond Donors ≤ 52
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-benzodioxol-5-ylamino)-N-[(Z)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]acetamide
CID 126226134
N-[2-[2-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 3678696
N-[2-[(2E)-2-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-4-propoxybenzamide
CID 45055081
N-[2-[2-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 4528391
N-[2-[2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 2867403
2-[2-[(E)-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 46495144
N-[(E)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-3,4-diethoxybenzamide
CID 126318733
N-[(Z)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-2-(4-iodoanilino)acetamide
CID 126272280
3-bromo-N-[2-[(2E)-2-[(5-bromo-2-propoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 51061124
4-fluoro-N-[2-oxo-2-[2-[(2-prop-2-ynoxyphenyl)methylidene]hydrazinyl]ethyl]benzamide
CID 3550812
[2,4-dibromo-6-[(Z)-[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 6078387
N-[2-[2-[[2-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 3375336

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[2-[2-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide (CID 3678693) is N-[2-[2-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[2-[2-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[2-[2-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide is C#CCOc1ccc(Br)cc1C=NNC(=O)CNC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[2-[2-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is VZUJAPGBBWCAEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrN3O5/c1-2-7-27-16-6-4-15(21)8-14(16)10-23-24-19(25)11-22-20(26)13-3-5-17-18(9-13)29-12-28-17/h1,3-6,8-10H,7,11-12H2,(H,22,26)(H,24,25).
What are the key properties of N-[2-[2-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
N-[2-[2-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 458.27 g/mol, XLogP of 2.07, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 3678693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).