[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-(diethylamino)benzoate

C21H24N2O5 — CID 2514923

IUPAC[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-(diethylamino)benzoate
SMILESCCN(CC)c1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C21H24N2O5/c1-4-23(5-2)17-9-6-15(7-10-17)21(25)28-14(3)20(24)22-16-8-11-18-19(12-16)27-13-26-18/h6-12,14H,4-5,13H2,1-3H3,(H,22,24)/t14-/m0/s1
InChIKeyTYESIZXTVSCQHS-AWEZNQCLSA-N
MW384.43 g/mol
LogP3.45
Rot. Bonds7

About [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-(diethylamino)benzoate

[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-(diethylamino)benzoate (PubChem CID 2514923) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-(diethylamino)benzoate.

Molecular Properties

Compound Name[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-(diethylamino)benzoate
PubChem CID2514923
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Name[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-(diethylamino)benzoate
SMILESCCN(CC)c1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C21H24N2O5/c1-4-23(5-2)17-9-6-15(7-10-17)21(25)28-14(3)20(24)22-16-8-11-18-19(12-16)27-13-26-18/h6-12,14H,4-5,13H2,1-3H3,(H,22,24)/t14-/m0/s1
InChIKeyTYESIZXTVSCQHS-AWEZNQCLSA-N
XLogP3.45
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-(carbamoylamino)benzoate
CID 42902670
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate
CID 46795614
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-formylbenzoate
CID 7669494
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 2629281
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-(2-methylpropyl)benzoate
CID 8538058
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 8012015
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate
CID 7744703
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 2556565
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-nitrobenzoate
CID 7504361
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-pyrrol-1-ylbenzoate
CID 40556695
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 4-(diethylamino)benzoate
CID 55417663
N'-(1,3-benzodioxol-5-yl)-N-[4-(diethylamino)phenyl]oxamide
CID 108530599

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-(diethylamino)benzoate?
The IUPAC name of [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-(diethylamino)benzoate (CID 2514923) is [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-(diethylamino)benzoate.
What is the SMILES notation for [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-(diethylamino)benzoate?
The canonical SMILES for [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-(diethylamino)benzoate is CCN(CC)c1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-(diethylamino)benzoate?
The InChIKey is TYESIZXTVSCQHS-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H24N2O5/c1-4-23(5-2)17-9-6-15(7-10-17)21(25)28-14(3)20(24)22-16-8-11-18-19(12-16)27-13-26-18/h6-12,14H,4-5,13H2,1-3H3,(H,22,24)/t14-/m0/s1.
What are the key properties of [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-(diethylamino)benzoate?
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-(diethylamino)benzoate has a molecular weight of 384.43 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-(diethylamino)benzoate is sourced from PubChem (CID 2514923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).