N-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-2-hydroxy-3,5-di(propan-2-yl)benzamide

C22H26N2O4 — CID 4581452

IUPACN-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-2-hydroxy-3,5-di(propan-2-yl)benzamide
SMILESCC(=NNC(=O)c1cc(C(C)C)cc(C(C)C)c1O)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H26N2O4/c1-12(2)16-8-17(13(3)4)21(25)18(9-16)22(26)24-23-14(5)15-6-7-19-20(10-15)28-11-27-19/h6-10,12-13,25H,11H2,1-5H3,(H,24,26)
InChIKeyQHHRVODNKBPDMN-UHFFFAOYSA-N
MW382.46 g/mol
LogP4.52
Rot. Bonds5

About N-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-2-hydroxy-3,5-di(propan-2-yl)benzamide

N-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-2-hydroxy-3,5-di(propan-2-yl)benzamide (PubChem CID 4581452) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is N-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-2-hydroxy-3,5-di(propan-2-yl)benzamide.

Molecular Properties

Compound NameN-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-2-hydroxy-3,5-di(propan-2-yl)benzamide
PubChem CID4581452
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC NameN-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-2-hydroxy-3,5-di(propan-2-yl)benzamide
SMILESCC(=NNC(=O)c1cc(C(C)C)cc(C(C)C)c1O)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H26N2O4/c1-12(2)16-8-17(13(3)4)21(25)18(9-16)22(26)24-23-14(5)15-6-7-19-20(10-15)28-11-27-19/h6-10,12-13,25H,11H2,1-5H3,(H,24,26)
InChIKeyQHHRVODNKBPDMN-UHFFFAOYSA-N
XLogP4.52
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-4-propan-2-ylbenzamide
CID 3616395
N-[1-(3-hydroxyphenyl)ethylideneamino]-1,3-benzodioxole-5-carboxamide
CID 4103586
N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]benzamide
CID 5416358
N-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]pyridine-4-carboxamide
CID 6941497
N-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-4-ethoxybenzamide
CID 3420877
N'-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxamide
CID 6085946
N-[(Z)-1-pyridin-4-ylethylideneamino]-1,3-benzodioxole-5-carboxamide
CID 5408947
N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6255410
N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]pyridine-3-carboxamide
CID 6261518
N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3,4,5-trimethoxybenzamide
CID 6028855
N,N'-bis[1-(1,3-benzodioxol-5-yl)ethylideneamino]heptanediamide
CID 4198413
N-[(Z)-1-(2,5-dimethylphenyl)ethylideneamino]-1,3-benzodioxole-5-carboxamide
CID 9233032

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-2-hydroxy-3,5-di(propan-2-yl)benzamide?
The IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-2-hydroxy-3,5-di(propan-2-yl)benzamide (CID 4581452) is N-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-2-hydroxy-3,5-di(propan-2-yl)benzamide.
What is the SMILES notation for N-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-2-hydroxy-3,5-di(propan-2-yl)benzamide?
The canonical SMILES for N-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-2-hydroxy-3,5-di(propan-2-yl)benzamide is CC(=NNC(=O)c1cc(C(C)C)cc(C(C)C)c1O)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-2-hydroxy-3,5-di(propan-2-yl)benzamide?
The InChIKey is QHHRVODNKBPDMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-12(2)16-8-17(13(3)4)21(25)18(9-16)22(26)24-23-14(5)15-6-7-19-20(10-15)28-11-27-19/h6-10,12-13,25H,11H2,1-5H3,(H,24,26).
What are the key properties of N-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-2-hydroxy-3,5-di(propan-2-yl)benzamide?
N-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-2-hydroxy-3,5-di(propan-2-yl)benzamide has a molecular weight of 382.46 g/mol, XLogP of 4.52, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-2-hydroxy-3,5-di(propan-2-yl)benzamide is sourced from PubChem (CID 4581452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).