3,4-dichloro-N-[2-[6-(piperazin-1-ylmethyl)-1-benzofuran-2-yl]phenyl]benzamide;hydrochloride

C26H24Cl3N3O2 — CID 142459212

IUPAC3,4-dichloro-N-[2-[6-(piperazin-1-ylmethyl)-1-benzofuran-2-yl]phenyl]benzamide;hydrochloride
SMILESCl.O=C(Nc1ccccc1-c1cc2ccc(CN3CCNCC3)cc2o1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C26H23Cl2N3O2.ClH/c27-21-8-7-19(14-22(21)28)26(32)30-23-4-2-1-3-20(23)25-15-18-6-5-17(13-24(18)33-25)16-31-11-9-29-10-12-31;/h1-8,13-15,29H,9-12,16H2,(H,30,32);1H
InChIKeyRDUHFXBRMHZJMU-UHFFFAOYSA-N
MW516.86 g/mol
LogP6.49
Rot. Bonds5

About 3,4-dichloro-N-[2-[6-(piperazin-1-ylmethyl)-1-benzofuran-2-yl]phenyl]benzamide;hydrochloride

3,4-dichloro-N-[2-[6-(piperazin-1-ylmethyl)-1-benzofuran-2-yl]phenyl]benzamide;hydrochloride (PubChem CID 142459212) has the molecular formula C26H24Cl3N3O2 and a molecular weight of 516.86 g/mol. Its IUPAC name is 3,4-dichloro-N-[2-[6-(piperazin-1-ylmethyl)-1-benzofuran-2-yl]phenyl]benzamide;hydrochloride.

Molecular Properties

Compound Name3,4-dichloro-N-[2-[6-(piperazin-1-ylmethyl)-1-benzofuran-2-yl]phenyl]benzamide;hydrochloride
PubChem CID142459212
Molecular FormulaC26H24Cl3N3O2
Molecular Weight516.86 g/mol
Exact Mass515.09
IUPAC Name3,4-dichloro-N-[2-[6-(piperazin-1-ylmethyl)-1-benzofuran-2-yl]phenyl]benzamide;hydrochloride
SMILESCl.O=C(Nc1ccccc1-c1cc2ccc(CN3CCNCC3)cc2o1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C26H23Cl2N3O2.ClH/c27-21-8-7-19(14-22(21)28)26(32)30-23-4-2-1-3-20(23)25-15-18-6-5-17(13-24(18)33-25)16-31-11-9-29-10-12-31;/h1-8,13-15,29H,9-12,16H2,(H,30,32);1H
InChIKeyRDUHFXBRMHZJMU-UHFFFAOYSA-N
XLogP6.49
TPSA57.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.86
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[6-(piperazin-1-ylmethyl)-1-benzofuran-2-yl]phenyl]benzamide;hydrochloride
CID 135362775
4-nitro-N-[2-[6-(piperazin-1-ylmethyl)-1-benzofuran-2-yl]phenyl]benzamide
CID 142459110
3-nitro-N-[2-[6-(piperazin-1-ylmethyl)-1-benzofuran-2-yl]phenyl]benzamide
CID 142459152
1-naphthalen-1-yl-3-[2-[6-(piperazin-1-ylmethyl)-1-benzofuran-2-yl]phenyl]urea;hydrochloride
CID 142459153
2-[2-[6-(piperazin-1-ylmethyl)-1-benzofuran-2-yl]phenyl]pyridine-3-carboxamide
CID 142459198
tert-butyl 4-[[2-[2-(pyridine-3-carbonylamino)phenyl]-1-benzofuran-6-yl]methyl]piperazine-1-carboxylate
CID 142459219
3,4-dichloro-N-(2-phenylphenyl)benzamide
CID 7746275
4-chloro-3-phenylmethoxy-N-[3-(piperazin-1-ylmethyl)phenyl]benzamide
CID 85470727
4-(1-benzofuran-2-yl)-6-(piperazin-1-ylmethyl)isoquinoline
CID 122457812
N-(1-benzylpiperidin-4-yl)-3,4-dichlorobenzamide
CID 17250317
3-chloro-4-iodo-N-(2-piperazin-1-ylethyl)benzamide;hydrochloride
CID 119448751
4-chloro-3-iodo-N-(2-piperazin-1-ylethyl)benzamide;hydrochloride
CID 119449000

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[2-[6-(piperazin-1-ylmethyl)-1-benzofuran-2-yl]phenyl]benzamide;hydrochloride?
The IUPAC name of 3,4-dichloro-N-[2-[6-(piperazin-1-ylmethyl)-1-benzofuran-2-yl]phenyl]benzamide;hydrochloride (CID 142459212) is 3,4-dichloro-N-[2-[6-(piperazin-1-ylmethyl)-1-benzofuran-2-yl]phenyl]benzamide;hydrochloride.
What is the SMILES notation for 3,4-dichloro-N-[2-[6-(piperazin-1-ylmethyl)-1-benzofuran-2-yl]phenyl]benzamide;hydrochloride?
The canonical SMILES for 3,4-dichloro-N-[2-[6-(piperazin-1-ylmethyl)-1-benzofuran-2-yl]phenyl]benzamide;hydrochloride is Cl.O=C(Nc1ccccc1-c1cc2ccc(CN3CCNCC3)cc2o1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3,4-dichloro-N-[2-[6-(piperazin-1-ylmethyl)-1-benzofuran-2-yl]phenyl]benzamide;hydrochloride?
The InChIKey is RDUHFXBRMHZJMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23Cl2N3O2.ClH/c27-21-8-7-19(14-22(21)28)26(32)30-23-4-2-1-3-20(23)25-15-18-6-5-17(13-24(18)33-25)16-31-11-9-29-10-12-31;/h1-8,13-15,29H,9-12,16H2,(H,30,32);1H.
What are the key properties of 3,4-dichloro-N-[2-[6-(piperazin-1-ylmethyl)-1-benzofuran-2-yl]phenyl]benzamide;hydrochloride?
3,4-dichloro-N-[2-[6-(piperazin-1-ylmethyl)-1-benzofuran-2-yl]phenyl]benzamide;hydrochloride has a molecular weight of 516.86 g/mol, XLogP of 6.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[2-[6-(piperazin-1-ylmethyl)-1-benzofuran-2-yl]phenyl]benzamide;hydrochloride is sourced from PubChem (CID 142459212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).