N-[[2-(1,3-benzodioxol-5-yl)-1-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)ethylidene]amino]benzamide

C26H26N2O5 — CID 137084373

IUPACN-[[2-(1,3-benzodioxol-5-yl)-1-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)ethylidene]amino]benzamide
SMILESCOc1cc(O)c(C(Cc2ccc3c(c2)OCO3)=NNC(=O)c2ccccc2)cc1C(C)C
InChIInChI=1S/C26H26N2O5/c1-16(2)19-13-20(22(29)14-24(19)31-3)21(27-28-26(30)18-7-5-4-6-8-18)11-17-9-10-23-25(12-17)33-15-32-23/h4-10,12-14,16,29H,11,15H2,1-3H3,(H,28,30)
InChIKeyOXWFWYQAWSSCNH-UHFFFAOYSA-N
MW446.50 g/mol
LogP4.63
Rot. Bonds7

About N-[[2-(1,3-benzodioxol-5-yl)-1-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)ethylidene]amino]benzamide

N-[[2-(1,3-benzodioxol-5-yl)-1-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)ethylidene]amino]benzamide (PubChem CID 137084373) has the molecular formula C26H26N2O5 and a molecular weight of 446.50 g/mol. Its IUPAC name is N-[[2-(1,3-benzodioxol-5-yl)-1-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)ethylidene]amino]benzamide.

Molecular Properties

Compound NameN-[[2-(1,3-benzodioxol-5-yl)-1-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)ethylidene]amino]benzamide
PubChem CID137084373
Molecular FormulaC26H26N2O5
Molecular Weight446.50 g/mol
Exact Mass446.18
IUPAC NameN-[[2-(1,3-benzodioxol-5-yl)-1-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)ethylidene]amino]benzamide
SMILESCOc1cc(O)c(C(Cc2ccc3c(c2)OCO3)=NNC(=O)c2ccccc2)cc1C(C)C
InChIInChI=1S/C26H26N2O5/c1-16(2)19-13-20(22(29)14-24(19)31-3)21(27-28-26(30)18-7-5-4-6-8-18)11-17-9-10-23-25(12-17)33-15-32-23/h4-10,12-14,16,29H,11,15H2,1-3H3,(H,28,30)
InChIKeyOXWFWYQAWSSCNH-UHFFFAOYSA-N
XLogP4.63
TPSA89.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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

N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]benzamide
CID 5416358
3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-N-[(1S)-1-(2-methoxyphenyl)ethyl]benzamide
CID 26002119
N-[1-[2-(difluoromethoxy)phenyl]ethylideneamino]-1,3-benzodioxole-5-carboxamide
CID 3887231
2-(1,3-benzodioxol-5-ylmethylamino)-1-phenylpropan-1-one
CID 82100052
(1S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2-methoxyphenyl)ethanamine
CID 28649877
N-[(Z)-[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropylidene]amino]-3,4,5-trimethoxybenzamide
CID 40571645
N-[4-[[2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]acetyl]amino]-2,5-dimethoxyphenyl]benzamide
CID 26650432
N-[1-[2-(1,3-benzodioxol-5-yl)ethylamino]-1-oxopropan-2-yl]benzamide
CID 18159582
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxy-2,5-dimethylphenyl)acetamide
CID 110767985
N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methoxyphenyl)ethanamine;oxalic acid
CID 17367665
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(2-methoxyphenoxy)ethyl]urea
CID 38210421
N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methoxy-4-propan-2-ylphenyl)acetamide
CID 110769403

Frequently Asked Questions

What is the IUPAC name of N-[[2-(1,3-benzodioxol-5-yl)-1-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)ethylidene]amino]benzamide?
The IUPAC name of N-[[2-(1,3-benzodioxol-5-yl)-1-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)ethylidene]amino]benzamide (CID 137084373) is N-[[2-(1,3-benzodioxol-5-yl)-1-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)ethylidene]amino]benzamide.
What is the SMILES notation for N-[[2-(1,3-benzodioxol-5-yl)-1-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)ethylidene]amino]benzamide?
The canonical SMILES for N-[[2-(1,3-benzodioxol-5-yl)-1-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)ethylidene]amino]benzamide is COc1cc(O)c(C(Cc2ccc3c(c2)OCO3)=NNC(=O)c2ccccc2)cc1C(C)C.
What is the InChIKey of N-[[2-(1,3-benzodioxol-5-yl)-1-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)ethylidene]amino]benzamide?
The InChIKey is OXWFWYQAWSSCNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O5/c1-16(2)19-13-20(22(29)14-24(19)31-3)21(27-28-26(30)18-7-5-4-6-8-18)11-17-9-10-23-25(12-17)33-15-32-23/h4-10,12-14,16,29H,11,15H2,1-3H3,(H,28,30).
What are the key properties of N-[[2-(1,3-benzodioxol-5-yl)-1-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)ethylidene]amino]benzamide?
N-[[2-(1,3-benzodioxol-5-yl)-1-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)ethylidene]amino]benzamide has a molecular weight of 446.50 g/mol, XLogP of 4.63, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(1,3-benzodioxol-5-yl)-1-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)ethylidene]amino]benzamide is sourced from PubChem (CID 137084373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).