2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(4-methoxyphenyl)methyl]amino]-N-methylbutanamide

C23H28N2O5 — CID 132664057

IUPAC2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(4-methoxyphenyl)methyl]amino]-N-methylbutanamide
SMILESCCC(C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc2c(c1)OCO2
InChIInChI=1S/C23H28N2O5/c1-4-19(23(27)24-2)25(14-17-5-9-18(28-3)10-6-17)22(26)12-8-16-7-11-20-21(13-16)30-15-29-20/h5-7,9-11,13,19H,4,8,12,14-15H2,1-3H3,(H,24,27)
InChIKeyHBMABIHKVCCEMD-UHFFFAOYSA-N
MW412.49 g/mol
LogP2.91
Rot. Bonds9

About 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(4-methoxyphenyl)methyl]amino]-N-methylbutanamide

2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(4-methoxyphenyl)methyl]amino]-N-methylbutanamide (PubChem CID 132664057) has the molecular formula C23H28N2O5 and a molecular weight of 412.49 g/mol. Its IUPAC name is 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(4-methoxyphenyl)methyl]amino]-N-methylbutanamide.

Molecular Properties

Compound Name2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(4-methoxyphenyl)methyl]amino]-N-methylbutanamide
PubChem CID132664057
Molecular FormulaC23H28N2O5
Molecular Weight412.49 g/mol
Exact Mass412.20
IUPAC Name2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(4-methoxyphenyl)methyl]amino]-N-methylbutanamide
SMILESCCC(C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc2c(c1)OCO2
InChIInChI=1S/C23H28N2O5/c1-4-19(23(27)24-2)25(14-17-5-9-18(28-3)10-6-17)22(26)12-8-16-7-11-20-21(13-16)30-15-29-20/h5-7,9-11,13,19H,4,8,12,14-15H2,1-3H3,(H,24,27)
InChIKeyHBMABIHKVCCEMD-UHFFFAOYSA-N
XLogP2.91
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(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-benzylamino]-N-propylbutanamide
CID 100542653
2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-tert-butylbutanamide
CID 132613350
2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-methylbutanamide
CID 132674945
2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide
CID 132668352
(2R)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(4-fluorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100715350
2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(4-bromophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132622496
(2S)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100549449
2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 132672076
2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132718073
2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-methylphenyl)methyl]amino]-N-ethylbutanamide
CID 132663618
2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-tert-butylbutanamide
CID 132945376

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(4-methoxyphenyl)methyl]amino]-N-methylbutanamide?
The IUPAC name of 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(4-methoxyphenyl)methyl]amino]-N-methylbutanamide (CID 132664057) is 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(4-methoxyphenyl)methyl]amino]-N-methylbutanamide.
What is the SMILES notation for 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(4-methoxyphenyl)methyl]amino]-N-methylbutanamide?
The canonical SMILES for 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(4-methoxyphenyl)methyl]amino]-N-methylbutanamide is CCC(C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc2c(c1)OCO2.
What is the InChIKey of 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(4-methoxyphenyl)methyl]amino]-N-methylbutanamide?
The InChIKey is HBMABIHKVCCEMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O5/c1-4-19(23(27)24-2)25(14-17-5-9-18(28-3)10-6-17)22(26)12-8-16-7-11-20-21(13-16)30-15-29-20/h5-7,9-11,13,19H,4,8,12,14-15H2,1-3H3,(H,24,27).
What are the key properties of 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(4-methoxyphenyl)methyl]amino]-N-methylbutanamide?
2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(4-methoxyphenyl)methyl]amino]-N-methylbutanamide has a molecular weight of 412.49 g/mol, XLogP of 2.91, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(4-methoxyphenyl)methyl]amino]-N-methylbutanamide is sourced from PubChem (CID 132664057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).