2-(1,3-benzodioxol-5-yl)-N-cyclopropyl-3-[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide

C22H20N2O5 — CID 74439489

IUPAC2-(1,3-benzodioxol-5-yl)-N-cyclopropyl-3-[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide
SMILESO=C(C=Cc1ccc(C=C(C(=O)NC2CC2)c2ccc3c(c2)OCO3)cc1)NO
InChIInChI=1S/C22H20N2O5/c25-21(24-27)10-5-14-1-3-15(4-2-14)11-18(22(26)23-17-7-8-17)16-6-9-19-20(12-16)29-13-28-19/h1-6,9-12,17,27H,7-8,13H2,(H,23,26)(H,24,25)
InChIKeyWUEJJOQFDVRTFG-UHFFFAOYSA-N
MW392.41 g/mol
LogP2.75
Rot. Bonds6

About 2-(1,3-benzodioxol-5-yl)-N-cyclopropyl-3-[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide

2-(1,3-benzodioxol-5-yl)-N-cyclopropyl-3-[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide (PubChem CID 74439489) has the molecular formula C22H20N2O5 and a molecular weight of 392.41 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-N-cyclopropyl-3-[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-N-cyclopropyl-3-[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide
PubChem CID74439489
Molecular FormulaC22H20N2O5
Molecular Weight392.41 g/mol
Exact Mass392.14
IUPAC Name2-(1,3-benzodioxol-5-yl)-N-cyclopropyl-3-[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide
SMILESO=C(C=Cc1ccc(C=C(C(=O)NC2CC2)c2ccc3c(c2)OCO3)cc1)NO
InChIInChI=1S/C22H20N2O5/c25-21(24-27)10-5-14-1-3-15(4-2-14)11-18(22(26)23-17-7-8-17)16-6-9-19-20(12-16)29-13-28-19/h1-6,9-12,17,27H,7-8,13H2,(H,23,26)(H,24,25)
InChIKeyWUEJJOQFDVRTFG-UHFFFAOYSA-N
XLogP2.75
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

(E)-N-cyclopropyl-2-(3,4-difluorophenyl)-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide
CID 25267666
(E)-N-cyclopropyl-2-[4-(dimethylamino)phenyl]-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide
CID 25269094
(E)-N-cyclopropyl-2-(3-fluorophenyl)-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide
CID 25267317
N-cyclopropyl-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-2-(4-methoxyphenyl)prop-2-enamide
CID 87568008
(E)-N-cyclopropyl-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-2-(4-methoxyphenyl)prop-2-enamide
CID 25266613
(E)-3-(1,3-benzodioxol-5-yl)-N-(4-hydroxycyclohexyl)prop-2-enamide
CID 43389294
(Z)-2-(4-cyclopentyloxyphenyl)-N-cyclopropyl-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide
CID 87567769
2-(1,3-benzodioxol-5-yl)-N-cyclopropyl-2-oxoacetamide
CID 82116103
(E)-3-(1,3-benzodioxol-5-yl)-N-cyclohexylprop-2-enamide
CID 692702
(E)-3-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-2-(3H-1,2-benzodioxol-5-yl)-N-cyclopropylprop-2-enamide
CID 87568141
3-(1,3-benzodioxol-5-yl)-N-(cycloheptylcarbamothioyl)prop-2-enamide
CID 732203
(Z)-2-(1,3-benzodioxol-5-yl)-3-(4-hydroxyphenyl)prop-2-enoic acid
CID 83950751

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-cyclopropyl-3-[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-cyclopropyl-3-[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide (CID 74439489) is 2-(1,3-benzodioxol-5-yl)-N-cyclopropyl-3-[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-N-cyclopropyl-3-[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-N-cyclopropyl-3-[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide is O=C(C=Cc1ccc(C=C(C(=O)NC2CC2)c2ccc3c(c2)OCO3)cc1)NO.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-N-cyclopropyl-3-[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide?
The InChIKey is WUEJJOQFDVRTFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O5/c25-21(24-27)10-5-14-1-3-15(4-2-14)11-18(22(26)23-17-7-8-17)16-6-9-19-20(12-16)29-13-28-19/h1-6,9-12,17,27H,7-8,13H2,(H,23,26)(H,24,25).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-N-cyclopropyl-3-[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide?
2-(1,3-benzodioxol-5-yl)-N-cyclopropyl-3-[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide has a molecular weight of 392.41 g/mol, XLogP of 2.75, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-N-cyclopropyl-3-[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide is sourced from PubChem (CID 74439489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).