[4-(7-chloro-1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-(4-chlorophenyl)methanone

C19H16Cl2N2O4 — CID 46551498

IUPAC[4-(7-chloro-1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-(4-chlorophenyl)methanone
SMILESO=C(c1ccc(Cl)cc1)N1CCN(C(=O)c2cc(Cl)c3c(c2)OCO3)CC1
InChIInChI=1S/C19H16Cl2N2O4/c20-14-3-1-12(2-4-14)18(24)22-5-7-23(8-6-22)19(25)13-9-15(21)17-16(10-13)26-11-27-17/h1-4,9-10H,5-8,11H2
InChIKeyXYSZVRQBCFLQMB-UHFFFAOYSA-N
MW407.25 g/mol
LogP3.32
Rot. Bonds2

About [4-(7-chloro-1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-(4-chlorophenyl)methanone

[4-(7-chloro-1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-(4-chlorophenyl)methanone (PubChem CID 46551498) has the molecular formula C19H16Cl2N2O4 and a molecular weight of 407.25 g/mol. Its IUPAC name is [4-(7-chloro-1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-(4-chlorophenyl)methanone.

Molecular Properties

Compound Name[4-(7-chloro-1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-(4-chlorophenyl)methanone
PubChem CID46551498
Molecular FormulaC19H16Cl2N2O4
Molecular Weight407.25 g/mol
Exact Mass406.05
IUPAC Name[4-(7-chloro-1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-(4-chlorophenyl)methanone
SMILESO=C(c1ccc(Cl)cc1)N1CCN(C(=O)c2cc(Cl)c3c(c2)OCO3)CC1
InChIInChI=1S/C19H16Cl2N2O4/c20-14-3-1-12(2-4-14)18(24)22-5-7-23(8-6-22)19(25)13-9-15(21)17-16(10-13)26-11-27-17/h1-4,9-10H,5-8,11H2
InChIKeyXYSZVRQBCFLQMB-UHFFFAOYSA-N
XLogP3.32
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.25
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

azepan-1-yl-(7-chloro-1,3-benzodioxol-5-yl)methanone
CID 9401585
(4-benzylpiperazin-1-yl)-(7-chloro-1,3-benzodioxol-5-yl)methanone
CID 9402325
(7-chloro-1,3-benzodioxol-5-yl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106671947
(7-chloro-1,3-benzodioxol-5-yl)-(1,4-diazepan-1-yl)methanone;hydrochloride
CID 119418393
(7-chloro-1,3-benzodioxol-5-yl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 9226574
(4-benzyl-1,4-diazepan-1-yl)-(7-chloro-1,3-benzodioxol-5-yl)methanone
CID 30898510
(7-chloro-1,3-benzodioxol-5-yl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 24552581
[4-(1-aminoethyl)piperidin-1-yl]-(7-chloro-1,3-benzodioxol-5-yl)methanone
CID 119520626
(7-chloro-1,3-benzodioxol-5-yl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 107224669
N-[1-(7-chloro-1,3-benzodioxole-5-carbonyl)piperidin-4-yl]cyclopropanecarboxamide
CID 46446269
(7-chloro-1,3-benzodioxol-5-yl)-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119580497
1-[4-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)piperazin-1-yl]ethanone
CID 29202220

Frequently Asked Questions

What is the IUPAC name of [4-(7-chloro-1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-(4-chlorophenyl)methanone?
The IUPAC name of [4-(7-chloro-1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-(4-chlorophenyl)methanone (CID 46551498) is [4-(7-chloro-1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-(4-chlorophenyl)methanone.
What is the SMILES notation for [4-(7-chloro-1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-(4-chlorophenyl)methanone?
The canonical SMILES for [4-(7-chloro-1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-(4-chlorophenyl)methanone is O=C(c1ccc(Cl)cc1)N1CCN(C(=O)c2cc(Cl)c3c(c2)OCO3)CC1.
What is the InChIKey of [4-(7-chloro-1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-(4-chlorophenyl)methanone?
The InChIKey is XYSZVRQBCFLQMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2N2O4/c20-14-3-1-12(2-4-14)18(24)22-5-7-23(8-6-22)19(25)13-9-15(21)17-16(10-13)26-11-27-17/h1-4,9-10H,5-8,11H2.
What are the key properties of [4-(7-chloro-1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-(4-chlorophenyl)methanone?
[4-(7-chloro-1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-(4-chlorophenyl)methanone has a molecular weight of 407.25 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(7-chloro-1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-(4-chlorophenyl)methanone is sourced from PubChem (CID 46551498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).