2-[benzyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]-N-butylpropanamide

C25H32N2O4 — CID 132709800

IUPAC2-[benzyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]-N-butylpropanamide
SMILESCCCCNC(=O)C(C)N(Cc1ccccc1)C(=O)CCc1ccc2c(c1)OCCO2
InChIInChI=1S/C25H32N2O4/c1-3-4-14-26-25(29)19(2)27(18-21-8-6-5-7-9-21)24(28)13-11-20-10-12-22-23(17-20)31-16-15-30-22/h5-10,12,17,19H,3-4,11,13-16,18H2,1-2H3,(H,26,29)
InChIKeyIBLHRJLAOVANLD-UHFFFAOYSA-N
MW424.54 g/mol
LogP3.72
Rot. Bonds10

About 2-[benzyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]-N-butylpropanamide

2-[benzyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]-N-butylpropanamide (PubChem CID 132709800) has the molecular formula C25H32N2O4 and a molecular weight of 424.54 g/mol. Its IUPAC name is 2-[benzyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]-N-butylpropanamide.

Molecular Properties

Compound Name2-[benzyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]-N-butylpropanamide
PubChem CID132709800
Molecular FormulaC25H32N2O4
Molecular Weight424.54 g/mol
Exact Mass424.24
IUPAC Name2-[benzyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]-N-butylpropanamide
SMILESCCCCNC(=O)C(C)N(Cc1ccccc1)C(=O)CCc1ccc2c(c1)OCCO2
InChIInChI=1S/C25H32N2O4/c1-3-4-14-26-25(29)19(2)27(18-21-8-6-5-7-9-21)24(28)13-11-20-10-12-22-23(17-20)31-16-15-30-22/h5-10,12,17,19H,3-4,11,13-16,18H2,1-2H3,(H,26,29)
InChIKeyIBLHRJLAOVANLD-UHFFFAOYSA-N
XLogP3.72
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-butyl-2-[(2-chlorophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]propanamide
CID 132719282
2-[3-(1,3-benzodioxol-5-yl)propanoyl-benzylamino]-N-ethylpropanamide
CID 132657376
N-butyl-2-[(4-chlorophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]-3-phenylpropanamide
CID 133231711
2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(2-methylphenyl)methyl]amino]-N-butylpropanamide
CID 132709784
2-[benzyl(3-phenylpropanoyl)amino]-N-butylpropanamide
CID 132701689
2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 132672076
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-[(3-chlorophenyl)methyl]amino]-N-butylpropanamide
CID 133151474
2-[(3-bromophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]-N-ethylpropanamide
CID 132616096
2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132714640
2-[(4-bromophenyl)methyl-(3-phenylpropanoyl)amino]-N-butylpropanamide
CID 133152094
2-[(4-chlorophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]-N-propan-2-ylpropanamide
CID 132673304

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]-N-butylpropanamide?
The IUPAC name of 2-[benzyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]-N-butylpropanamide (CID 132709800) is 2-[benzyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]-N-butylpropanamide.
What is the SMILES notation for 2-[benzyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]-N-butylpropanamide?
The canonical SMILES for 2-[benzyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]-N-butylpropanamide is CCCCNC(=O)C(C)N(Cc1ccccc1)C(=O)CCc1ccc2c(c1)OCCO2.
What is the InChIKey of 2-[benzyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]-N-butylpropanamide?
The InChIKey is IBLHRJLAOVANLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O4/c1-3-4-14-26-25(29)19(2)27(18-21-8-6-5-7-9-21)24(28)13-11-20-10-12-22-23(17-20)31-16-15-30-22/h5-10,12,17,19H,3-4,11,13-16,18H2,1-2H3,(H,26,29).
What are the key properties of 2-[benzyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]-N-butylpropanamide?
2-[benzyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]-N-butylpropanamide has a molecular weight of 424.54 g/mol, XLogP of 3.72, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]-N-butylpropanamide is sourced from PubChem (CID 132709800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).