[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3-nitrophenyl)methanone

C19H19N3O5 — CID 1222015

IUPAC[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3-nitrophenyl)methanone
SMILESO=C(c1cccc([N+](=O)[O-])c1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C19H19N3O5/c23-19(15-2-1-3-16(11-15)22(24)25)21-8-6-20(7-9-21)12-14-4-5-17-18(10-14)27-13-26-17/h1-5,10-11H,6-9,12-13H2
InChIKeyHDQCGPDWVNKRKN-UHFFFAOYSA-N
MW369.38 g/mol
LogP2.28
Rot. Bonds4

About [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3-nitrophenyl)methanone

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3-nitrophenyl)methanone (PubChem CID 1222015) has the molecular formula C19H19N3O5 and a molecular weight of 369.38 g/mol. Its IUPAC name is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3-nitrophenyl)methanone
PubChem CID1222015
Molecular FormulaC19H19N3O5
Molecular Weight369.38 g/mol
Exact Mass369.13
IUPAC Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3-nitrophenyl)methanone
SMILESO=C(c1cccc([N+](=O)[O-])c1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C19H19N3O5/c23-19(15-2-1-3-16(11-15)22(24)25)21-8-6-20(7-9-21)12-14-4-5-17-18(10-14)27-13-26-17/h1-5,10-11H,6-9,12-13H2
InChIKeyHDQCGPDWVNKRKN-UHFFFAOYSA-N
XLogP2.28
TPSA85.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 52.28
H-Bond Donors ≤ 50
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

1-(4-(4-(Benzo[d][1,3]dioxole-5-carbonyl)piperazin-1-yl)phenyl)ethanone
CID 1245700
Piperazine, 1-benzoyl-4-piperonyl-
CID 201764
Benzo[1,3]dioxol-5-yl-[4-(4-fluoro-phenyl)-piperazin-1-yl]-methanone
CID 647876
(4-Benzo[1,3]dioxol-5-ylmethylpiperazin-1-yl)(m-tolyl)methanone
CID 709823
1-(1,3-Benzodioxol-5-YL)-3-(4-(4-nitrophenyl)-1-piperazinyl)-1-propanone
CID 4403716
5-[4-(1,3-Benzodioxol-5-Ylcarbonyl)piperazin-1-Yl]-2,3-Dihydroinden-1-One
CID 137348519
3-(1,3-Benzodioxol-5-yl)-1-(3-nitrophenyl)prop-2-en-1-one
CID 5383850
1-(1,3-Benzodioxol-5-ylmethyl)-4-(4-nitrobenzyl)piperazine
CID 1126293
(4-Benzo[1,3]dioxol-5-ylmethyl-piperazin-1-yl)-(3,5-dimethyl-phenyl)-methanone
CID 1089296
1-[4-(1,3-Benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-nitrophenyl)ethanone
CID 1529752
2-[4-(1,3-Benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitrobenzaldehyde
CID 4903137
[1-(1,3-Benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-nitrobenzoate
CID 24816595

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3-nitrophenyl)methanone?
The IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3-nitrophenyl)methanone (CID 1222015) is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3-nitrophenyl)methanone.
What is the SMILES notation for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3-nitrophenyl)methanone?
The canonical SMILES for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3-nitrophenyl)methanone is O=C(c1cccc([N+](=O)[O-])c1)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3-nitrophenyl)methanone?
The InChIKey is HDQCGPDWVNKRKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O5/c23-19(15-2-1-3-16(11-15)22(24)25)21-8-6-20(7-9-21)12-14-4-5-17-18(10-14)27-13-26-17/h1-5,10-11H,6-9,12-13H2.
What are the key properties of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3-nitrophenyl)methanone?
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3-nitrophenyl)methanone has a molecular weight of 369.38 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3-nitrophenyl)methanone is sourced from PubChem (CID 1222015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).