(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone

C22H23N3O5 — CID 18104706

IUPAC(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
SMILESO=C(c1cc2c(cc1[N+](=O)[O-])OCCO2)N1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C22H23N3O5/c26-22(18-15-20-21(30-14-13-29-20)16-19(18)25(27)28)24-11-9-23(10-12-24)8-4-7-17-5-2-1-3-6-17/h1-7,15-16H,8-14H2/b7-4+
InChIKeyCRJSQXWBIZXBDI-QPJJXVBHSA-N
MW409.44 g/mol
LogP2.84
Rot. Bonds5

About (6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone

(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone (PubChem CID 18104706) has the molecular formula C22H23N3O5 and a molecular weight of 409.44 g/mol. Its IUPAC name is (6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
PubChem CID18104706
Molecular FormulaC22H23N3O5
Molecular Weight409.44 g/mol
Exact Mass409.16
IUPAC Name(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
SMILESO=C(c1cc2c(cc1[N+](=O)[O-])OCCO2)N1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C22H23N3O5/c26-22(18-15-20-21(30-14-13-29-20)16-19(18)25(27)28)24-11-9-23(10-12-24)8-4-7-17-5-2-1-3-6-17/h1-7,15-16H,8-14H2/b7-4+
InChIKeyCRJSQXWBIZXBDI-QPJJXVBHSA-N
XLogP2.84
TPSA85.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 52.84
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

(2,4-dinitrophenyl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 2839626
1-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
CID 1377137
1-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-4-(3-phenylprop-2-enyl)piperazine
CID 1377136
2-methyl-1-[4-(6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)piperazin-1-yl]propan-1-one
CID 18159931
(3-nitrophenyl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 1376889
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)methanone
CID 55371397
(2-methylphenyl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 755573
[3-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]phenyl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 6103975
[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)methanone
CID 55365594
[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)methanone
CID 24620119
N,N-dimethyl-4-[(E)-3-(2-nitrophenyl)prop-2-enyl]piperazine-1-carboxamide
CID 75514792
2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetic acid
CID 12051420

Frequently Asked Questions

What is the IUPAC name of (6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone?
The IUPAC name of (6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone (CID 18104706) is (6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone.
What is the SMILES notation for (6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone?
The canonical SMILES for (6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone is O=C(c1cc2c(cc1[N+](=O)[O-])OCCO2)N1CCN(C/C=C/c2ccccc2)CC1.
What is the InChIKey of (6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone?
The InChIKey is CRJSQXWBIZXBDI-QPJJXVBHSA-N. The full InChI is InChI=1S/C22H23N3O5/c26-22(18-15-20-21(30-14-13-29-20)16-19(18)25(27)28)24-11-9-23(10-12-24)8-4-7-17-5-2-1-3-6-17/h1-7,15-16H,8-14H2/b7-4+.
What are the key properties of (6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone?
(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone has a molecular weight of 409.44 g/mol, XLogP of 2.84, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone is sourced from PubChem (CID 18104706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).