N-[1-[3-(1,3-benzodioxol-5-yloxymethyl)anilino]-3-methyl-1-oxobutan-2-yl]-2-methoxybenzamide

C27H28N2O6 — CID 55970882

IUPACN-[1-[3-(1,3-benzodioxol-5-yloxymethyl)anilino]-3-methyl-1-oxobutan-2-yl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)NC(C(=O)Nc1cccc(COc2ccc3c(c2)OCO3)c1)C(C)C
InChIInChI=1S/C27H28N2O6/c1-17(2)25(29-26(30)21-9-4-5-10-22(21)32-3)27(31)28-19-8-6-7-18(13-19)15-33-20-11-12-23-24(14-20)35-16-34-23/h4-14,17,25H,15-16H2,1-3H3,(H,28,31)(H,29,30)
InChIKeyNAUVEFVKSVKCBP-UHFFFAOYSA-N
MW476.53 g/mol
LogP4.40
Rot. Bonds9

About N-[1-[3-(1,3-benzodioxol-5-yloxymethyl)anilino]-3-methyl-1-oxobutan-2-yl]-2-methoxybenzamide

N-[1-[3-(1,3-benzodioxol-5-yloxymethyl)anilino]-3-methyl-1-oxobutan-2-yl]-2-methoxybenzamide (PubChem CID 55970882) has the molecular formula C27H28N2O6 and a molecular weight of 476.53 g/mol. Its IUPAC name is N-[1-[3-(1,3-benzodioxol-5-yloxymethyl)anilino]-3-methyl-1-oxobutan-2-yl]-2-methoxybenzamide.

Molecular Properties

Compound NameN-[1-[3-(1,3-benzodioxol-5-yloxymethyl)anilino]-3-methyl-1-oxobutan-2-yl]-2-methoxybenzamide
PubChem CID55970882
Molecular FormulaC27H28N2O6
Molecular Weight476.53 g/mol
Exact Mass476.19
IUPAC NameN-[1-[3-(1,3-benzodioxol-5-yloxymethyl)anilino]-3-methyl-1-oxobutan-2-yl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)NC(C(=O)Nc1cccc(COc2ccc3c(c2)OCO3)c1)C(C)C
InChIInChI=1S/C27H28N2O6/c1-17(2)25(29-26(30)21-9-4-5-10-22(21)32-3)27(31)28-19-8-6-7-18(13-19)15-33-20-11-12-23-24(14-20)35-16-34-23/h4-14,17,25H,15-16H2,1-3H3,(H,28,31)(H,29,30)
InChIKeyNAUVEFVKSVKCBP-UHFFFAOYSA-N
XLogP4.40
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[1-[3-(1,3-benzodioxol-5-yloxymethyl)anilino]-3-methyl-1-oxobutan-2-yl]-2-methoxybenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-2-methyl-3-(methylamino)propanamide
CID 119729232
2-amino-N-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-3-methoxypropanamide
CID 120986488
methyl 2-[4-[[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]carbamoyl]-2-methoxyphenoxy]acetate
CID 55805067
N-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-3-methoxybenzamide
CID 55804746
2-amino-N-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]pentanamide
CID 119292475
1-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-3-(3-methylbutyl)urea
CID 52641109
N-[(2R)-1-(1,3-benzodioxol-5-ylamino)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 2582323
N-[1-(1,3-benzodioxol-5-ylamino)-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide
CID 51147231
N-[1-(1,3-benzodioxol-5-ylamino)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 51147223
N-[(2S)-1-(1,3-benzodioxol-5-ylamino)-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide
CID 9138264
(2S)-2-amino-N-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-4-methylsulfanylbutanamide
CID 119292469
N-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzamide
CID 55804617

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(1,3-benzodioxol-5-yloxymethyl)anilino]-3-methyl-1-oxobutan-2-yl]-2-methoxybenzamide?
The IUPAC name of N-[1-[3-(1,3-benzodioxol-5-yloxymethyl)anilino]-3-methyl-1-oxobutan-2-yl]-2-methoxybenzamide (CID 55970882) is N-[1-[3-(1,3-benzodioxol-5-yloxymethyl)anilino]-3-methyl-1-oxobutan-2-yl]-2-methoxybenzamide.
What is the SMILES notation for N-[1-[3-(1,3-benzodioxol-5-yloxymethyl)anilino]-3-methyl-1-oxobutan-2-yl]-2-methoxybenzamide?
The canonical SMILES for N-[1-[3-(1,3-benzodioxol-5-yloxymethyl)anilino]-3-methyl-1-oxobutan-2-yl]-2-methoxybenzamide is COc1ccccc1C(=O)NC(C(=O)Nc1cccc(COc2ccc3c(c2)OCO3)c1)C(C)C.
What is the InChIKey of N-[1-[3-(1,3-benzodioxol-5-yloxymethyl)anilino]-3-methyl-1-oxobutan-2-yl]-2-methoxybenzamide?
The InChIKey is NAUVEFVKSVKCBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O6/c1-17(2)25(29-26(30)21-9-4-5-10-22(21)32-3)27(31)28-19-8-6-7-18(13-19)15-33-20-11-12-23-24(14-20)35-16-34-23/h4-14,17,25H,15-16H2,1-3H3,(H,28,31)(H,29,30).
What are the key properties of N-[1-[3-(1,3-benzodioxol-5-yloxymethyl)anilino]-3-methyl-1-oxobutan-2-yl]-2-methoxybenzamide?
N-[1-[3-(1,3-benzodioxol-5-yloxymethyl)anilino]-3-methyl-1-oxobutan-2-yl]-2-methoxybenzamide has a molecular weight of 476.53 g/mol, XLogP of 4.40, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(1,3-benzodioxol-5-yloxymethyl)anilino]-3-methyl-1-oxobutan-2-yl]-2-methoxybenzamide is sourced from PubChem (CID 55970882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).