N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-4-(2-methylphenyl)butanamide

C20H22N2O4 — CID 110606337

IUPACN-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-4-(2-methylphenyl)butanamide
SMILESCc1ccccc1CCCC(=O)NCC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C20H22N2O4/c1-14-5-2-3-6-15(14)7-4-8-19(23)21-12-20(24)22-16-9-10-17-18(11-16)26-13-25-17/h2-3,5-6,9-11H,4,7-8,12-13H2,1H3,(H,21,23)(H,22,24)
InChIKeyJJFNEIOZIALMIS-UHFFFAOYSA-N
MW354.41 g/mol
LogP2.80
Rot. Bonds7

About N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-4-(2-methylphenyl)butanamide

N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-4-(2-methylphenyl)butanamide (PubChem CID 110606337) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-4-(2-methylphenyl)butanamide.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-4-(2-methylphenyl)butanamide
PubChem CID110606337
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC NameN-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-4-(2-methylphenyl)butanamide
SMILESCc1ccccc1CCCC(=O)NCC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C20H22N2O4/c1-14-5-2-3-6-15(14)7-4-8-19(23)21-12-20(24)22-16-9-10-17-18(11-16)26-13-25-17/h2-3,5-6,9-11H,4,7-8,12-13H2,1H3,(H,21,23)(H,22,24)
InChIKeyJJFNEIOZIALMIS-UHFFFAOYSA-N
XLogP2.80
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-4-(3,4-dimethylphenyl)butanamide
CID 110606364
N-[2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-4-(2-methylphenyl)butanamide
CID 110427605
N-(1,3-benzodioxol-5-yl)-2-[(2-methylphenyl)methylsulfonylamino]acetamide
CID 110370513
N-(1,3-benzodioxol-5-yl)-2-(2-ethyl-6-methylanilino)acetamide
CID 86930980
N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-4-methyl-4-(4-methylphenyl)pentanamide
CID 110407391
N-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]pentanamide
CID 110370595
(2R)-N-(1,3-benzodioxol-5-yl)-2-[methyl-[(2-methylphenyl)methyl]amino]propanamide
CID 8516621
N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 110606294
N-(1,3-benzodioxol-5-yl)-2-(2-bromophenyl)acetamide
CID 113098813
N-(1,3-benzodioxol-5-yl)nonanamide
CID 5213416
N-(1,3-benzodioxol-5-yl)-3-phenylpropanamide
CID 785916
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-5-thiophen-2-ylpentanamide
CID 110615511

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-4-(2-methylphenyl)butanamide?
The IUPAC name of N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-4-(2-methylphenyl)butanamide (CID 110606337) is N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-4-(2-methylphenyl)butanamide.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-4-(2-methylphenyl)butanamide?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-4-(2-methylphenyl)butanamide is Cc1ccccc1CCCC(=O)NCC(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-4-(2-methylphenyl)butanamide?
The InChIKey is JJFNEIOZIALMIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-14-5-2-3-6-15(14)7-4-8-19(23)21-12-20(24)22-16-9-10-17-18(11-16)26-13-25-17/h2-3,5-6,9-11H,4,7-8,12-13H2,1H3,(H,21,23)(H,22,24).
What are the key properties of N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-4-(2-methylphenyl)butanamide?
N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-4-(2-methylphenyl)butanamide has a molecular weight of 354.41 g/mol, XLogP of 2.80, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-4-(2-methylphenyl)butanamide is sourced from PubChem (CID 110606337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).