[2-(3-chlorophenyl)piperazin-1-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone;hydrochloride

C20H22Cl2N2O3 — CID 120803568

IUPAC[2-(3-chlorophenyl)piperazin-1-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone;hydrochloride
SMILESCl.O=C(c1ccc2c(c1)OCCCO2)N1CCNCC1c1cccc(Cl)c1
InChIInChI=1S/C20H21ClN2O3.ClH/c21-16-4-1-3-14(11-16)17-13-22-7-8-23(17)20(24)15-5-6-18-19(12-15)26-10-2-9-25-18;/h1,3-6,11-12,17,22H,2,7-10,13H2;1H
InChIKeySAZXVMJTLITEEZ-UHFFFAOYSA-N
MW409.31 g/mol
LogP3.71
Rot. Bonds2

About [2-(3-chlorophenyl)piperazin-1-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone;hydrochloride

[2-(3-chlorophenyl)piperazin-1-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone;hydrochloride (PubChem CID 120803568) has the molecular formula C20H22Cl2N2O3 and a molecular weight of 409.31 g/mol. Its IUPAC name is [2-(3-chlorophenyl)piperazin-1-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[2-(3-chlorophenyl)piperazin-1-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone;hydrochloride
PubChem CID120803568
Molecular FormulaC20H22Cl2N2O3
Molecular Weight409.31 g/mol
Exact Mass408.10
IUPAC Name[2-(3-chlorophenyl)piperazin-1-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone;hydrochloride
SMILESCl.O=C(c1ccc2c(c1)OCCCO2)N1CCNCC1c1cccc(Cl)c1
InChIInChI=1S/C20H21ClN2O3.ClH/c21-16-4-1-3-14(11-16)17-13-22-7-8-23(17)20(24)15-5-6-18-19(12-15)26-10-2-9-25-18;/h1,3-6,11-12,17,22H,2,7-10,13H2;1H
InChIKeySAZXVMJTLITEEZ-UHFFFAOYSA-N
XLogP3.71
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.31
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-(3-chlorophenyl)piperazin-1-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(3-chlorophenyl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone
CID 120802318
[2-(3-chlorophenyl)piperazin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone;hydrochloride
CID 120802367
1-[4-[2-(3-chlorophenyl)piperazine-1-carbonyl]phenyl]propan-1-one
CID 120802746
[2-(3-chlorophenyl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone;hydrochloride
CID 120803370
1,3-benzodioxol-5-yl-[2-(2-chlorophenyl)piperazin-1-yl]methanone;hydrochloride
CID 120739017
[4-[2-(3-chlorophenyl)piperazine-1-carbonyl]-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone;hydrochloride
CID 120803298
1-[3-[2-(3-chlorophenyl)piperazine-1-carbonyl]phenyl]pyrrolidin-2-one
CID 120802376
5-[2-(3-chlorophenyl)piperazine-1-carbonyl]thiophene-2-carboxamide;hydrochloride
CID 120802549
(3-chlorophenyl)-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methanone
CID 25491161
[2-(3-chlorophenyl)piperazin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 120802374
[2-(3-chlorophenyl)piperazin-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone;hydrochloride
CID 120802841
[2-(3-chlorophenyl)piperazin-1-yl]-[4-(3-methoxypropoxy)phenyl]methanone;hydrochloride
CID 120802735

Frequently Asked Questions

What is the IUPAC name of [2-(3-chlorophenyl)piperazin-1-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone;hydrochloride?
The IUPAC name of [2-(3-chlorophenyl)piperazin-1-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone;hydrochloride (CID 120803568) is [2-(3-chlorophenyl)piperazin-1-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone;hydrochloride.
What is the SMILES notation for [2-(3-chlorophenyl)piperazin-1-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone;hydrochloride?
The canonical SMILES for [2-(3-chlorophenyl)piperazin-1-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone;hydrochloride is Cl.O=C(c1ccc2c(c1)OCCCO2)N1CCNCC1c1cccc(Cl)c1.
What is the InChIKey of [2-(3-chlorophenyl)piperazin-1-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone;hydrochloride?
The InChIKey is SAZXVMJTLITEEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O3.ClH/c21-16-4-1-3-14(11-16)17-13-22-7-8-23(17)20(24)15-5-6-18-19(12-15)26-10-2-9-25-18;/h1,3-6,11-12,17,22H,2,7-10,13H2;1H.
What are the key properties of [2-(3-chlorophenyl)piperazin-1-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone;hydrochloride?
[2-(3-chlorophenyl)piperazin-1-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone;hydrochloride has a molecular weight of 409.31 g/mol, XLogP of 3.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chlorophenyl)piperazin-1-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone;hydrochloride is sourced from PubChem (CID 120803568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).