N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-nitro-4-piperidin-1-ylbenzamide

C21H23N3O5 — CID 7408958

IUPACN-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-nitro-4-piperidin-1-ylbenzamide
SMILESO=C(NC[C@@H]1COc2ccccc2O1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H23N3O5/c25-21(22-13-16-14-28-19-6-2-3-7-20(19)29-16)15-8-9-17(18(12-15)24(26)27)23-10-4-1-5-11-23/h2-3,6-9,12,16H,1,4-5,10-11,13-14H2,(H,22,25)/t16-/m1/s1
InChIKeyFYHDXUFPNHAVGF-MRXNPFEDSA-N
MW397.43 g/mol
LogP3.15
Rot. Bonds5

About N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-nitro-4-piperidin-1-ylbenzamide

N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-nitro-4-piperidin-1-ylbenzamide (PubChem CID 7408958) has the molecular formula C21H23N3O5 and a molecular weight of 397.43 g/mol. Its IUPAC name is N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-nitro-4-piperidin-1-ylbenzamide.

Molecular Properties

Compound NameN-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-nitro-4-piperidin-1-ylbenzamide
PubChem CID7408958
Molecular FormulaC21H23N3O5
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC NameN-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-nitro-4-piperidin-1-ylbenzamide
SMILESO=C(NC[C@@H]1COc2ccccc2O1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H23N3O5/c25-21(22-13-16-14-28-19-6-2-3-7-20(19)29-16)15-8-9-17(18(12-15)24(26)27)23-10-4-1-5-11-23/h2-3,6-9,12,16H,1,4-5,10-11,13-14H2,(H,22,25)/t16-/m1/s1
InChIKeyFYHDXUFPNHAVGF-MRXNPFEDSA-N
XLogP3.15
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 124839176
3-nitro-N-(oxolan-2-ylmethyl)-4-piperidin-1-ylbenzamide
CID 15995929
(3R)-N'-(3-nitro-4-pyrrolidin-1-ylbenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 41012984
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-4-morpholin-4-yl-3-nitrobenzamide
CID 42905030
4-(4-acetylpiperazin-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-3-nitrobenzamide
CID 55377046
N-[(4-benzylmorpholin-2-yl)methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 43006687
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(piperidin-1-ylmethyl)benzamide
CID 40819163
4-morpholin-4-yl-3-nitro-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 7378817
3-nitro-N-[2-(oxolan-2-ylmethylcarbamoyl)phenyl]-4-pyrrolidin-1-ylbenzamide
CID 46542037
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,4-dimethylbenzamide
CID 40551299
3-nitro-N-(2-phenylethyl)-4-pyrrolidin-1-ylbenzamide
CID 8893935
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide
CID 55996795

Frequently Asked Questions

What is the IUPAC name of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-nitro-4-piperidin-1-ylbenzamide?
The IUPAC name of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-nitro-4-piperidin-1-ylbenzamide (CID 7408958) is N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-nitro-4-piperidin-1-ylbenzamide.
What is the SMILES notation for N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-nitro-4-piperidin-1-ylbenzamide?
The canonical SMILES for N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-nitro-4-piperidin-1-ylbenzamide is O=C(NC[C@@H]1COc2ccccc2O1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-nitro-4-piperidin-1-ylbenzamide?
The InChIKey is FYHDXUFPNHAVGF-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H23N3O5/c25-21(22-13-16-14-28-19-6-2-3-7-20(19)29-16)15-8-9-17(18(12-15)24(26)27)23-10-4-1-5-11-23/h2-3,6-9,12,16H,1,4-5,10-11,13-14H2,(H,22,25)/t16-/m1/s1.
What are the key properties of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-nitro-4-piperidin-1-ylbenzamide?
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-nitro-4-piperidin-1-ylbenzamide has a molecular weight of 397.43 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-nitro-4-piperidin-1-ylbenzamide is sourced from PubChem (CID 7408958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).