N-[(2S)-1-(dipropylamino)-3-hydroxy-1-oxopropan-2-yl]-1,3-benzodioxole-5-carboxamide

C17H24N2O5 — CID 6723560

IUPACN-[(2S)-1-(dipropylamino)-3-hydroxy-1-oxopropan-2-yl]-1,3-benzodioxole-5-carboxamide
SMILESCCCN(CCC)C(=O)[C@H](CO)NC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H24N2O5/c1-3-7-19(8-4-2)17(22)13(10-20)18-16(21)12-5-6-14-15(9-12)24-11-23-14/h5-6,9,13,20H,3-4,7-8,10-11H2,1-2H3,(H,18,21)/t13-/m0/s1
InChIKeyASKPLUQGAJHLHS-ZDUSSCGKSA-N
MW336.39 g/mol
LogP1.15
Rot. Bonds8

About N-[(2S)-1-(dipropylamino)-3-hydroxy-1-oxopropan-2-yl]-1,3-benzodioxole-5-carboxamide

N-[(2S)-1-(dipropylamino)-3-hydroxy-1-oxopropan-2-yl]-1,3-benzodioxole-5-carboxamide (PubChem CID 6723560) has the molecular formula C17H24N2O5 and a molecular weight of 336.39 g/mol. Its IUPAC name is N-[(2S)-1-(dipropylamino)-3-hydroxy-1-oxopropan-2-yl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-(dipropylamino)-3-hydroxy-1-oxopropan-2-yl]-1,3-benzodioxole-5-carboxamide
PubChem CID6723560
Molecular FormulaC17H24N2O5
Molecular Weight336.39 g/mol
Exact Mass336.17
IUPAC NameN-[(2S)-1-(dipropylamino)-3-hydroxy-1-oxopropan-2-yl]-1,3-benzodioxole-5-carboxamide
SMILESCCCN(CCC)C(=O)[C@H](CO)NC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H24N2O5/c1-3-7-19(8-4-2)17(22)13(10-20)18-16(21)12-5-6-14-15(9-12)24-11-23-14/h5-6,9,13,20H,3-4,7-8,10-11H2,1-2H3,(H,18,21)/t13-/m0/s1
InChIKeyASKPLUQGAJHLHS-ZDUSSCGKSA-N
XLogP1.15
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,3-benzodioxole-5-carbonylamino)-3-hydroxypropanoic acid
CID 16770821
N-(3-oxopentan-2-yl)-1,3-benzodioxole-5-carboxamide
CID 64991581
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-1,3-benzodioxole-5-carboxamide
CID 103799100
(2S)-4-amino-2-(1,3-benzodioxole-5-carbonylamino)-4-oxobutanoic acid
CID 30050555
(2S)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)pentanoic acid
CID 41302849
(E)-2-(1,3-benzodioxole-5-carbonylamino)hex-4-enoic acid
CID 120693687
N-[(2S)-1-(4,5-dihydro-1,3-thiazol-2-ylamino)-3-hydroxy-1-oxopropan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 6723590
1-(1,3-benzodioxol-5-yl)-2-(methylamino)pentan-1-one;hydrochloride
CID 71750183
1-(1,3-benzodioxol-5-yl)-2-(methylamino)pentan-1-one;methane
CID 117065179
N-(1-aminohexan-2-yl)-1,3-benzodioxole-5-carboxamide;hydrochloride
CID 119667368
N-[3-hydroxy-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 4159784
N-(4-aminopentan-2-yl)-1,3-benzodioxole-5-carboxamide
CID 113376829

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(dipropylamino)-3-hydroxy-1-oxopropan-2-yl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(2S)-1-(dipropylamino)-3-hydroxy-1-oxopropan-2-yl]-1,3-benzodioxole-5-carboxamide (CID 6723560) is N-[(2S)-1-(dipropylamino)-3-hydroxy-1-oxopropan-2-yl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(2S)-1-(dipropylamino)-3-hydroxy-1-oxopropan-2-yl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(2S)-1-(dipropylamino)-3-hydroxy-1-oxopropan-2-yl]-1,3-benzodioxole-5-carboxamide is CCCN(CCC)C(=O)[C@H](CO)NC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[(2S)-1-(dipropylamino)-3-hydroxy-1-oxopropan-2-yl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is ASKPLUQGAJHLHS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H24N2O5/c1-3-7-19(8-4-2)17(22)13(10-20)18-16(21)12-5-6-14-15(9-12)24-11-23-14/h5-6,9,13,20H,3-4,7-8,10-11H2,1-2H3,(H,18,21)/t13-/m0/s1.
What are the key properties of N-[(2S)-1-(dipropylamino)-3-hydroxy-1-oxopropan-2-yl]-1,3-benzodioxole-5-carboxamide?
N-[(2S)-1-(dipropylamino)-3-hydroxy-1-oxopropan-2-yl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 336.39 g/mol, XLogP of 1.15, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(dipropylamino)-3-hydroxy-1-oxopropan-2-yl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 6723560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).