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

C24H30N2O4 — CID 132663618

IUPAC2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-methylphenyl)methyl]amino]-N-ethylbutanamide
SMILESCCNC(=O)C(CC)N(Cc1cccc(C)c1)C(=O)CCc1ccc2c(c1)OCO2
InChIInChI=1S/C24H30N2O4/c1-4-20(24(28)25-5-2)26(15-19-8-6-7-17(3)13-19)23(27)12-10-18-9-11-21-22(14-18)30-16-29-21/h6-9,11,13-14,20H,4-5,10,12,15-16H2,1-3H3,(H,25,28)
InChIKeyVCMZKTNHRLRBMJ-UHFFFAOYSA-N
MW410.51 g/mol
LogP3.60
Rot. Bonds9

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

2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-methylphenyl)methyl]amino]-N-ethylbutanamide (PubChem CID 132663618) has the molecular formula C24H30N2O4 and a molecular weight of 410.51 g/mol. Its IUPAC name is 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-methylphenyl)methyl]amino]-N-ethylbutanamide.

Molecular Properties

Compound Name2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-methylphenyl)methyl]amino]-N-ethylbutanamide
PubChem CID132663618
Molecular FormulaC24H30N2O4
Molecular Weight410.51 g/mol
Exact Mass410.22
IUPAC Name2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-methylphenyl)methyl]amino]-N-ethylbutanamide
SMILESCCNC(=O)C(CC)N(Cc1cccc(C)c1)C(=O)CCc1ccc2c(c1)OCO2
InChIInChI=1S/C24H30N2O4/c1-4-20(24(28)25-5-2)26(15-19-8-6-7-17(3)13-19)23(27)12-10-18-9-11-21-22(14-18)30-16-29-21/h6-9,11,13-14,20H,4-5,10,12,15-16H2,1-3H3,(H,25,28)
InChIKeyVCMZKTNHRLRBMJ-UHFFFAOYSA-N
XLogP3.60
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-benzylamino]-N-propylbutanamide
CID 100542653
(2S)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 100540086
(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-benzylamino]-N-ethylpropanamide
CID 132657376
2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide
CID 132668352
2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-methylphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132612817
2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-tert-butylbutanamide
CID 132613350
(2S)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 100508487
(2R)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 100514999
(2R)-2-[(3-methylphenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-propylbutanamide
CID 100555708
2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(4-methoxyphenyl)methyl]amino]-N-methylbutanamide
CID 132664057
2-[3-(3,4-diethoxyphenyl)propanoyl-[(3-methylphenyl)methyl]amino]-N-propylbutanamide
CID 132677137

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-methylphenyl)methyl]amino]-N-ethylbutanamide?
The IUPAC name of 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-methylphenyl)methyl]amino]-N-ethylbutanamide (CID 132663618) is 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-methylphenyl)methyl]amino]-N-ethylbutanamide.
What is the SMILES notation for 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-methylphenyl)methyl]amino]-N-ethylbutanamide?
The canonical SMILES for 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-methylphenyl)methyl]amino]-N-ethylbutanamide is CCNC(=O)C(CC)N(Cc1cccc(C)c1)C(=O)CCc1ccc2c(c1)OCO2.
What is the InChIKey of 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-methylphenyl)methyl]amino]-N-ethylbutanamide?
The InChIKey is VCMZKTNHRLRBMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O4/c1-4-20(24(28)25-5-2)26(15-19-8-6-7-17(3)13-19)23(27)12-10-18-9-11-21-22(14-18)30-16-29-21/h6-9,11,13-14,20H,4-5,10,12,15-16H2,1-3H3,(H,25,28).
What are the key properties of 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-methylphenyl)methyl]amino]-N-ethylbutanamide?
2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-methylphenyl)methyl]amino]-N-ethylbutanamide has a molecular weight of 410.51 g/mol, XLogP of 3.60, 9 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-[(3-methylphenyl)methyl]amino]-N-ethylbutanamide is sourced from PubChem (CID 132663618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).