N-[1-(1,3-benzodioxol-5-ylmethylamino)-3-hydroxy-1-oxopropan-2-yl]quinoline-2-carboxamide

C21H19N3O5 — CID 4258209

IUPACN-[1-(1,3-benzodioxol-5-ylmethylamino)-3-hydroxy-1-oxopropan-2-yl]quinoline-2-carboxamide
SMILESO=C(NC(CO)C(=O)NCc1ccc2c(c1)OCO2)c1ccc2ccccc2n1
InChIInChI=1S/C21H19N3O5/c25-11-17(20(26)22-10-13-5-8-18-19(9-13)29-12-28-18)24-21(27)16-7-6-14-3-1-2-4-15(14)23-16/h1-9,17,25H,10-12H2,(H,22,26)(H,24,27)
InChIKeyRHRWQXJBURJDEA-UHFFFAOYSA-N
MW393.40 g/mol
LogP1.37
Rot. Bonds6

About N-[1-(1,3-benzodioxol-5-ylmethylamino)-3-hydroxy-1-oxopropan-2-yl]quinoline-2-carboxamide

N-[1-(1,3-benzodioxol-5-ylmethylamino)-3-hydroxy-1-oxopropan-2-yl]quinoline-2-carboxamide (PubChem CID 4258209) has the molecular formula C21H19N3O5 and a molecular weight of 393.40 g/mol. Its IUPAC name is N-[1-(1,3-benzodioxol-5-ylmethylamino)-3-hydroxy-1-oxopropan-2-yl]quinoline-2-carboxamide.

Molecular Properties

Compound NameN-[1-(1,3-benzodioxol-5-ylmethylamino)-3-hydroxy-1-oxopropan-2-yl]quinoline-2-carboxamide
PubChem CID4258209
Molecular FormulaC21H19N3O5
Molecular Weight393.40 g/mol
Exact Mass393.13
IUPAC NameN-[1-(1,3-benzodioxol-5-ylmethylamino)-3-hydroxy-1-oxopropan-2-yl]quinoline-2-carboxamide
SMILESO=C(NC(CO)C(=O)NCc1ccc2c(c1)OCO2)c1ccc2ccccc2n1
InChIInChI=1S/C21H19N3O5/c25-11-17(20(26)22-10-13-5-8-18-19(9-13)29-12-28-18)24-21(27)16-7-6-14-3-1-2-4-15(14)23-16/h1-9,17,25H,10-12H2,(H,22,26)(H,24,27)
InChIKeyRHRWQXJBURJDEA-UHFFFAOYSA-N
XLogP1.37
TPSA109.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-2-(2-phenylpropanoylamino)propanamide
CID 4156085
N-(1,3-benzodioxol-5-ylmethyl)cinnoline-3-carboxamide
CID 110705057
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-2-[(2-oxo-2-thiophen-2-ylacetyl)amino]propanamide
CID 6724715
N-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-3-hydroxy-1-oxopropan-2-yl]-2,2-dimethyl-4-oxo-3H-pyran-6-carboxamide
CID 6723918
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] (E)-3-quinolin-2-ylprop-2-enoate
CID 40584895
N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentylquinoline-2-carboxamide
CID 18190249
N-[3-hydroxy-1-oxo-1-(1,2,4-triazol-4-ylamino)propan-2-yl]quinoline-2-carboxamide
CID 3420478
N-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-4-methylsulfonyl-1-oxobutan-2-yl]benzamide
CID 9036147
N-(1,3-benzodioxol-5-ylmethyl)-2-phenylquinoline-4-carboxamide
CID 1345651
2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-phenylpyridine-2,6-dicarboxamide
CID 109098063
N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-(methylamino)propanamide
CID 79202322
N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]quinoline-2-carboxamide
CID 47873825

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzodioxol-5-ylmethylamino)-3-hydroxy-1-oxopropan-2-yl]quinoline-2-carboxamide?
The IUPAC name of N-[1-(1,3-benzodioxol-5-ylmethylamino)-3-hydroxy-1-oxopropan-2-yl]quinoline-2-carboxamide (CID 4258209) is N-[1-(1,3-benzodioxol-5-ylmethylamino)-3-hydroxy-1-oxopropan-2-yl]quinoline-2-carboxamide.
What is the SMILES notation for N-[1-(1,3-benzodioxol-5-ylmethylamino)-3-hydroxy-1-oxopropan-2-yl]quinoline-2-carboxamide?
The canonical SMILES for N-[1-(1,3-benzodioxol-5-ylmethylamino)-3-hydroxy-1-oxopropan-2-yl]quinoline-2-carboxamide is O=C(NC(CO)C(=O)NCc1ccc2c(c1)OCO2)c1ccc2ccccc2n1.
What is the InChIKey of N-[1-(1,3-benzodioxol-5-ylmethylamino)-3-hydroxy-1-oxopropan-2-yl]quinoline-2-carboxamide?
The InChIKey is RHRWQXJBURJDEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O5/c25-11-17(20(26)22-10-13-5-8-18-19(9-13)29-12-28-18)24-21(27)16-7-6-14-3-1-2-4-15(14)23-16/h1-9,17,25H,10-12H2,(H,22,26)(H,24,27).
What are the key properties of N-[1-(1,3-benzodioxol-5-ylmethylamino)-3-hydroxy-1-oxopropan-2-yl]quinoline-2-carboxamide?
N-[1-(1,3-benzodioxol-5-ylmethylamino)-3-hydroxy-1-oxopropan-2-yl]quinoline-2-carboxamide has a molecular weight of 393.40 g/mol, XLogP of 1.37, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzodioxol-5-ylmethylamino)-3-hydroxy-1-oxopropan-2-yl]quinoline-2-carboxamide is sourced from PubChem (CID 4258209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).