2-[3-(1,3-benzodioxol-5-yl)propanoyl-benzylamino]-N-ethylpropanamide

C22H26N2O4 — CID 132657376

IUPAC2-[3-(1,3-benzodioxol-5-yl)propanoyl-benzylamino]-N-ethylpropanamide
SMILESCCNC(=O)C(C)N(Cc1ccccc1)C(=O)CCc1ccc2c(c1)OCO2
InChIInChI=1S/C22H26N2O4/c1-3-23-22(26)16(2)24(14-18-7-5-4-6-8-18)21(25)12-10-17-9-11-19-20(13-17)28-15-27-19/h4-9,11,13,16H,3,10,12,14-15H2,1-2H3,(H,23,26)
InChIKeyUMUOGVNDEFTWNA-UHFFFAOYSA-N
MW382.46 g/mol
LogP2.90
Rot. Bonds8

About 2-[3-(1,3-benzodioxol-5-yl)propanoyl-benzylamino]-N-ethylpropanamide

2-[3-(1,3-benzodioxol-5-yl)propanoyl-benzylamino]-N-ethylpropanamide (PubChem CID 132657376) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is 2-[3-(1,3-benzodioxol-5-yl)propanoyl-benzylamino]-N-ethylpropanamide.

Molecular Properties

Compound Name2-[3-(1,3-benzodioxol-5-yl)propanoyl-benzylamino]-N-ethylpropanamide
PubChem CID132657376
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Name2-[3-(1,3-benzodioxol-5-yl)propanoyl-benzylamino]-N-ethylpropanamide
SMILESCCNC(=O)C(C)N(Cc1ccccc1)C(=O)CCc1ccc2c(c1)OCO2
InChIInChI=1S/C22H26N2O4/c1-3-23-22(26)16(2)24(14-18-7-5-4-6-8-18)21(25)12-10-17-9-11-19-20(13-17)28-15-27-19/h4-9,11,13,16H,3,10,12,14-15H2,1-2H3,(H,23,26)
InChIKeyUMUOGVNDEFTWNA-UHFFFAOYSA-N
XLogP2.90
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[benzyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]-N-butylpropanamide
CID 132709800
2-[(4-chlorophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]-N-ethylpropanamide
CID 132669116
2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(2-methylphenyl)methyl]amino]-N-butylpropanamide
CID 132709784
(2R)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-benzylamino]-N-propylbutanamide
CID 100542653
2-[(3-bromophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]-N-ethylpropanamide
CID 132616096
2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-chlorophenyl)methyl]amino]-N-butylpropanamide
CID 133151474
2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(4-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 133211878
(2R)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 100515868
(2S)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 100509401
(2S)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 100718522
2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-methylphenyl)methyl]amino]-N-ethylbutanamide
CID 132663618
2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132714082

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzodioxol-5-yl)propanoyl-benzylamino]-N-ethylpropanamide?
The IUPAC name of 2-[3-(1,3-benzodioxol-5-yl)propanoyl-benzylamino]-N-ethylpropanamide (CID 132657376) is 2-[3-(1,3-benzodioxol-5-yl)propanoyl-benzylamino]-N-ethylpropanamide.
What is the SMILES notation for 2-[3-(1,3-benzodioxol-5-yl)propanoyl-benzylamino]-N-ethylpropanamide?
The canonical SMILES for 2-[3-(1,3-benzodioxol-5-yl)propanoyl-benzylamino]-N-ethylpropanamide is CCNC(=O)C(C)N(Cc1ccccc1)C(=O)CCc1ccc2c(c1)OCO2.
What is the InChIKey of 2-[3-(1,3-benzodioxol-5-yl)propanoyl-benzylamino]-N-ethylpropanamide?
The InChIKey is UMUOGVNDEFTWNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-3-23-22(26)16(2)24(14-18-7-5-4-6-8-18)21(25)12-10-17-9-11-19-20(13-17)28-15-27-19/h4-9,11,13,16H,3,10,12,14-15H2,1-2H3,(H,23,26).
What are the key properties of 2-[3-(1,3-benzodioxol-5-yl)propanoyl-benzylamino]-N-ethylpropanamide?
2-[3-(1,3-benzodioxol-5-yl)propanoyl-benzylamino]-N-ethylpropanamide has a molecular weight of 382.46 g/mol, XLogP of 2.90, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-benzodioxol-5-yl)propanoyl-benzylamino]-N-ethylpropanamide is sourced from PubChem (CID 132657376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).