N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-3-cyclopropyl-3-(3,4-dimethylphenyl)propanamide

C23H26N2O4 — CID 110606301

IUPACN-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-3-cyclopropyl-3-(3,4-dimethylphenyl)propanamide
SMILESCc1ccc(C(CC(=O)NCC(=O)Nc2ccc3c(c2)OCO3)C2CC2)cc1C
InChIInChI=1S/C23H26N2O4/c1-14-3-4-17(9-15(14)2)19(16-5-6-16)11-22(26)24-12-23(27)25-18-7-8-20-21(10-18)29-13-28-20/h3-4,7-10,16,19H,5-6,11-13H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyFTHMCFJPZOURNA-UHFFFAOYSA-N
MW394.47 g/mol
LogP3.67
Rot. Bonds7

About N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-3-cyclopropyl-3-(3,4-dimethylphenyl)propanamide

N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-3-cyclopropyl-3-(3,4-dimethylphenyl)propanamide (PubChem CID 110606301) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-3-cyclopropyl-3-(3,4-dimethylphenyl)propanamide.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-3-cyclopropyl-3-(3,4-dimethylphenyl)propanamide
PubChem CID110606301
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC NameN-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-3-cyclopropyl-3-(3,4-dimethylphenyl)propanamide
SMILESCc1ccc(C(CC(=O)NCC(=O)Nc2ccc3c(c2)OCO3)C2CC2)cc1C
InChIInChI=1S/C23H26N2O4/c1-14-3-4-17(9-15(14)2)19(16-5-6-16)11-22(26)24-12-23(27)25-18-7-8-20-21(10-18)29-13-28-20/h3-4,7-10,16,19H,5-6,11-13H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyFTHMCFJPZOURNA-UHFFFAOYSA-N
XLogP3.67
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-acetamidophenyl)-3-cyclopropyl-3-(3,4-dimethylphenyl)propanamide
CID 110423890
N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-3-(4-fluorophenyl)butanamide
CID 110619456
(1R,5R)-1,5-dicyclopropyl-1,5-bis(3,4-dimethylphenyl)pentan-3-one
CID 97304311
N-(3-acetamidophenyl)-3-cyclopropyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 110297543
3-cyclopropyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(dimethylamino)ethyl]propanamide
CID 110297488
N-(1,3-benzodioxol-5-yl)-3-(3,4-dimethylanilino)propanamide
CID 109035569
N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-4-(2-methylphenyl)butanamide
CID 110606337
N-(1,3-benzodioxol-5-yl)-2-(2-methylpropylcarbamoylamino)acetamide
CID 110606306
N-(1,3-benzodioxol-5-yl)-2-[(3,4-dimethylphenyl)sulfonylamino]acetamide
CID 110370490
N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 110606294
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-3-(4-fluorophenyl)butanamide
CID 110619466
N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-2-(3-bromophenyl)acetamide
CID 113000628

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-3-cyclopropyl-3-(3,4-dimethylphenyl)propanamide?
The IUPAC name of N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-3-cyclopropyl-3-(3,4-dimethylphenyl)propanamide (CID 110606301) is N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-3-cyclopropyl-3-(3,4-dimethylphenyl)propanamide.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-3-cyclopropyl-3-(3,4-dimethylphenyl)propanamide?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-3-cyclopropyl-3-(3,4-dimethylphenyl)propanamide is Cc1ccc(C(CC(=O)NCC(=O)Nc2ccc3c(c2)OCO3)C2CC2)cc1C.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-3-cyclopropyl-3-(3,4-dimethylphenyl)propanamide?
The InChIKey is FTHMCFJPZOURNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-14-3-4-17(9-15(14)2)19(16-5-6-16)11-22(26)24-12-23(27)25-18-7-8-20-21(10-18)29-13-28-20/h3-4,7-10,16,19H,5-6,11-13H2,1-2H3,(H,24,26)(H,25,27).
What are the key properties of N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-3-cyclopropyl-3-(3,4-dimethylphenyl)propanamide?
N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-3-cyclopropyl-3-(3,4-dimethylphenyl)propanamide has a molecular weight of 394.47 g/mol, XLogP of 3.67, 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]-3-cyclopropyl-3-(3,4-dimethylphenyl)propanamide is sourced from PubChem (CID 110606301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).