N-[2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide;dihydrochloride

C21H26Cl3N3O3 — CID 139726497

IUPACN-[2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide;dihydrochloride
SMILESCl.Cl.O=C(NCCN1CCN(Cc2ccccc2Cl)CC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H24ClN3O3.2ClH/c22-18-4-2-1-3-17(18)14-25-11-9-24(10-12-25)8-7-23-21(26)16-5-6-19-20(13-16)28-15-27-19;;/h1-6,13H,7-12,14-15H2,(H,23,26);2*1H
InChIKeyKLKRAQZXJJFJTK-UHFFFAOYSA-N
MW474.82 g/mol
LogP3.46
Rot. Bonds6

About N-[2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide;dihydrochloride

N-[2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide;dihydrochloride (PubChem CID 139726497) has the molecular formula C21H26Cl3N3O3 and a molecular weight of 474.82 g/mol. Its IUPAC name is N-[2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-[2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide;dihydrochloride
PubChem CID139726497
Molecular FormulaC21H26Cl3N3O3
Molecular Weight474.82 g/mol
Exact Mass473.10
IUPAC NameN-[2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide;dihydrochloride
SMILESCl.Cl.O=C(NCCN1CCN(Cc2ccccc2Cl)CC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H24ClN3O3.2ClH/c22-18-4-2-1-3-17(18)14-25-11-9-24(10-12-25)8-7-23-21(26)16-5-6-19-20(13-16)28-15-27-19;;/h1-6,13H,7-12,14-15H2,(H,23,26);2*1H
InChIKeyKLKRAQZXJJFJTK-UHFFFAOYSA-N
XLogP3.46
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.82
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(4-phenylpiperazin-1-yl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 42266252
N-[3-[(2-chlorophenyl)methylamino]-3-oxopropyl]-1,3-benzodioxole-5-carboxamide
CID 4106105
N-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide;dihydrochloride
CID 139726480
N-[2-(2,3-dihydroindol-1-yl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 73052052
N-[2-[4-[2-(2-methylphenoxy)acetyl]piperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide;hydrochloride
CID 44962346
N-[2-[4-(4-chloro-3-nitrobenzoyl)piperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide
CID 29199905
N-[2-[4-(2-methoxybenzoyl)piperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide
CID 41133523
N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-1,3-benzodioxole-5-carboxamide
CID 42224330
N-[2-[4-[(2R)-2-phenoxypropanoyl]piperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide
CID 29199915
N-[2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide;hydrochloride
CID 18571746
N-[2-[(2-chlorophenyl)methyl-methylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 7535764
N-[2-[4-hydroxy-4-(4-methylphenyl)piperidin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide
CID 46965111

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide;dihydrochloride?
The IUPAC name of N-[2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide;dihydrochloride (CID 139726497) is N-[2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide;dihydrochloride.
What is the SMILES notation for N-[2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide;dihydrochloride?
The canonical SMILES for N-[2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide;dihydrochloride is Cl.Cl.O=C(NCCN1CCN(Cc2ccccc2Cl)CC1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide;dihydrochloride?
The InChIKey is KLKRAQZXJJFJTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O3.2ClH/c22-18-4-2-1-3-17(18)14-25-11-9-24(10-12-25)8-7-23-21(26)16-5-6-19-20(13-16)28-15-27-19;;/h1-6,13H,7-12,14-15H2,(H,23,26);2*1H.
What are the key properties of N-[2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide;dihydrochloride?
N-[2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide;dihydrochloride has a molecular weight of 474.82 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide;dihydrochloride is sourced from PubChem (CID 139726497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).