2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(2-methylphenyl)methyl]amino]-N-butylpropanamide

C25H32N2O4 — CID 132709784

IUPAC2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(2-methylphenyl)methyl]amino]-N-butylpropanamide
SMILESCCCCNC(=O)C(C)N(Cc1ccccc1C)C(=O)CCc1ccc2c(c1)OCO2
InChIInChI=1S/C25H32N2O4/c1-4-5-14-26-25(29)19(3)27(16-21-9-7-6-8-18(21)2)24(28)13-11-20-10-12-22-23(15-20)31-17-30-22/h6-10,12,15,19H,4-5,11,13-14,16-17H2,1-3H3,(H,26,29)
InChIKeyHBMCCCRCQHHKAD-UHFFFAOYSA-N
MW424.54 g/mol
LogP3.99
Rot. Bonds10

About 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(2-methylphenyl)methyl]amino]-N-butylpropanamide

2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(2-methylphenyl)methyl]amino]-N-butylpropanamide (PubChem CID 132709784) has the molecular formula C25H32N2O4 and a molecular weight of 424.54 g/mol. Its IUPAC name is 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(2-methylphenyl)methyl]amino]-N-butylpropanamide.

Molecular Properties

Compound Name2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(2-methylphenyl)methyl]amino]-N-butylpropanamide
PubChem CID132709784
Molecular FormulaC25H32N2O4
Molecular Weight424.54 g/mol
Exact Mass424.24
IUPAC Name2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(2-methylphenyl)methyl]amino]-N-butylpropanamide
SMILESCCCCNC(=O)C(C)N(Cc1ccccc1C)C(=O)CCc1ccc2c(c1)OCO2
InChIInChI=1S/C25H32N2O4/c1-4-5-14-26-25(29)19(3)27(16-21-9-7-6-8-18(21)2)24(28)13-11-20-10-12-22-23(15-20)31-17-30-22/h6-10,12,15,19H,4-5,11,13-14,16-17H2,1-3H3,(H,26,29)
InChIKeyHBMCCCRCQHHKAD-UHFFFAOYSA-N
XLogP3.99
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 ≤ 53.99
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

(2S)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100549449
2-[benzyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]-N-butylpropanamide
CID 132709800
2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-chlorophenyl)methyl]amino]-N-butylpropanamide
CID 133151474
N-butyl-2-[(2-chlorophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]propanamide
CID 132719282
N-butyl-2-[3-(4-ethylphenyl)propanoyl-[(2-methylphenyl)methyl]amino]propanamide
CID 132706662
2-[3-(1,3-benzodioxol-5-yl)propanoyl-benzylamino]-N-ethylpropanamide
CID 132657376
N-butan-2-yl-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(2-methylphenyl)methyl]amino]propanamide
CID 132713605
(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-[(2-fluorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100651760
(2S)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(2-chlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100615348
N-butyl-2-[[2-(2-methylphenyl)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 132702900

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(2-methylphenyl)methyl]amino]-N-butylpropanamide?
The IUPAC name of 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(2-methylphenyl)methyl]amino]-N-butylpropanamide (CID 132709784) is 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(2-methylphenyl)methyl]amino]-N-butylpropanamide.
What is the SMILES notation for 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(2-methylphenyl)methyl]amino]-N-butylpropanamide?
The canonical SMILES for 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(2-methylphenyl)methyl]amino]-N-butylpropanamide is CCCCNC(=O)C(C)N(Cc1ccccc1C)C(=O)CCc1ccc2c(c1)OCO2.
What is the InChIKey of 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(2-methylphenyl)methyl]amino]-N-butylpropanamide?
The InChIKey is HBMCCCRCQHHKAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O4/c1-4-5-14-26-25(29)19(3)27(16-21-9-7-6-8-18(21)2)24(28)13-11-20-10-12-22-23(15-20)31-17-30-22/h6-10,12,15,19H,4-5,11,13-14,16-17H2,1-3H3,(H,26,29).
What are the key properties of 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(2-methylphenyl)methyl]amino]-N-butylpropanamide?
2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(2-methylphenyl)methyl]amino]-N-butylpropanamide has a molecular weight of 424.54 g/mol, XLogP of 3.99, 10 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-[(2-methylphenyl)methyl]amino]-N-butylpropanamide is sourced from PubChem (CID 132709784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).