N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(5-methylpyrazol-1-yl)benzamide

C20H19N3O3 — CID 29222983

IUPACN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(5-methylpyrazol-1-yl)benzamide
SMILESCc1ccnn1-c1ccc(C(=O)NC[C@H]2COc3ccccc3O2)cc1
InChIInChI=1S/C20H19N3O3/c1-14-10-11-22-23(14)16-8-6-15(7-9-16)20(24)21-12-17-13-25-18-4-2-3-5-19(18)26-17/h2-11,17H,12-13H2,1H3,(H,21,24)/t17-/m0/s1
InChIKeyIXEFCVOITMMMSO-KRWDZBQOSA-N
MW349.39 g/mol
LogP2.75
Rot. Bonds4

About N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(5-methylpyrazol-1-yl)benzamide

N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(5-methylpyrazol-1-yl)benzamide (PubChem CID 29222983) has the molecular formula C20H19N3O3 and a molecular weight of 349.39 g/mol. Its IUPAC name is N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(5-methylpyrazol-1-yl)benzamide.

Molecular Properties

Compound NameN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(5-methylpyrazol-1-yl)benzamide
PubChem CID29222983
Molecular FormulaC20H19N3O3
Molecular Weight349.39 g/mol
Exact Mass349.14
IUPAC NameN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(5-methylpyrazol-1-yl)benzamide
SMILESCc1ccnn1-c1ccc(C(=O)NC[C@H]2COc3ccccc3O2)cc1
InChIInChI=1S/C20H19N3O3/c1-14-10-11-22-23(14)16-8-6-15(7-9-16)20(24)21-12-17-13-25-18-4-2-3-5-19(18)26-17/h2-11,17H,12-13H2,1H3,(H,21,24)/t17-/m0/s1
InChIKeyIXEFCVOITMMMSO-KRWDZBQOSA-N
XLogP2.75
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-tert-butyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide
CID 972513
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,4-dimethylbenzamide
CID 40551299
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,5-dimethylbenzamide
CID 7758543
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(ethylsulfonylamino)benzamide
CID 100577677
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 100576488
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(2-oxopyrrolidin-1-yl)benzamide
CID 38449215
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-fluoro-4-methylbenzamide
CID 17459252
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-ethoxybenzamide
CID 3131753
4-cyano-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)benzamide
CID 42994565
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methylbenzamide
CID 7758589
4-benzamido-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)benzamide
CID 2945038
N-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl]-3,4-dimethylbenzamide
CID 51166808

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(5-methylpyrazol-1-yl)benzamide?
The IUPAC name of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(5-methylpyrazol-1-yl)benzamide (CID 29222983) is N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(5-methylpyrazol-1-yl)benzamide.
What is the SMILES notation for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(5-methylpyrazol-1-yl)benzamide?
The canonical SMILES for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(5-methylpyrazol-1-yl)benzamide is Cc1ccnn1-c1ccc(C(=O)NC[C@H]2COc3ccccc3O2)cc1.
What is the InChIKey of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(5-methylpyrazol-1-yl)benzamide?
The InChIKey is IXEFCVOITMMMSO-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H19N3O3/c1-14-10-11-22-23(14)16-8-6-15(7-9-16)20(24)21-12-17-13-25-18-4-2-3-5-19(18)26-17/h2-11,17H,12-13H2,1H3,(H,21,24)/t17-/m0/s1.
What are the key properties of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(5-methylpyrazol-1-yl)benzamide?
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(5-methylpyrazol-1-yl)benzamide has a molecular weight of 349.39 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(5-methylpyrazol-1-yl)benzamide is sourced from PubChem (CID 29222983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).