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

C24H30N2O4 — CID 100542653

IUPAC(2R)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-benzylamino]-N-propylbutanamide
SMILESCCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CCc1ccc2c(c1)OCO2
InChIInChI=1S/C24H30N2O4/c1-3-14-25-24(28)20(4-2)26(16-19-8-6-5-7-9-19)23(27)13-11-18-10-12-21-22(15-18)30-17-29-21/h5-10,12,15,20H,3-4,11,13-14,16-17H2,1-2H3,(H,25,28)/t20-/m1/s1
InChIKeyNWYCIBFDKJKUGK-HXUWFJFHSA-N
MW410.51 g/mol
LogP3.68
Rot. Bonds10

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

(2R)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-benzylamino]-N-propylbutanamide (PubChem CID 100542653) has the molecular formula C24H30N2O4 and a molecular weight of 410.51 g/mol. Its IUPAC name is (2R)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-benzylamino]-N-propylbutanamide.

Molecular Properties

Compound Name(2R)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-benzylamino]-N-propylbutanamide
PubChem CID100542653
Molecular FormulaC24H30N2O4
Molecular Weight410.51 g/mol
Exact Mass410.22
IUPAC Name(2R)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-benzylamino]-N-propylbutanamide
SMILESCCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CCc1ccc2c(c1)OCO2
InChIInChI=1S/C24H30N2O4/c1-3-14-25-24(28)20(4-2)26(16-19-8-6-5-7-9-19)23(27)13-11-18-10-12-21-22(15-18)30-17-29-21/h5-10,12,15,20H,3-4,11,13-14,16-17H2,1-2H3,(H,25,28)/t20-/m1/s1
InChIKeyNWYCIBFDKJKUGK-HXUWFJFHSA-N
XLogP3.68
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100549449
2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide
CID 132668352
2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide
CID 132672529
2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-methylphenyl)methyl]amino]-N-ethylbutanamide
CID 132663618
2-[3-(1,3-benzodioxol-5-yl)propanoyl-benzylamino]-N-ethylpropanamide
CID 132657376
(2R)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 100514999
(2S)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 100508487
(2S)-2-[(2,6-dichlorophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]-N-propylbutanamide
CID 100603373
2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(4-methoxyphenyl)methyl]amino]-N-methylbutanamide
CID 132664057
(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
(2R)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(4-fluorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100715350

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-benzylamino]-N-propylbutanamide?
The IUPAC name of (2R)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-benzylamino]-N-propylbutanamide (CID 100542653) is (2R)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-benzylamino]-N-propylbutanamide.
What is the SMILES notation for (2R)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-benzylamino]-N-propylbutanamide?
The canonical SMILES for (2R)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-benzylamino]-N-propylbutanamide is CCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CCc1ccc2c(c1)OCO2.
What is the InChIKey of (2R)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-benzylamino]-N-propylbutanamide?
The InChIKey is NWYCIBFDKJKUGK-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H30N2O4/c1-3-14-25-24(28)20(4-2)26(16-19-8-6-5-7-9-19)23(27)13-11-18-10-12-21-22(15-18)30-17-29-21/h5-10,12,15,20H,3-4,11,13-14,16-17H2,1-2H3,(H,25,28)/t20-/m1/s1.
What are the key properties of (2R)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-benzylamino]-N-propylbutanamide?
(2R)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-benzylamino]-N-propylbutanamide has a molecular weight of 410.51 g/mol, XLogP of 3.68, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-benzylamino]-N-propylbutanamide is sourced from PubChem (CID 100542653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).