N-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-4-fluorobenzamide;hydrochloride

C21H26BrClFN3O2 — CID 139726511

IUPACN-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-4-fluorobenzamide;hydrochloride
SMILESCOc1ccc(Br)c(CN2CCN(CCNC(=O)c3ccc(F)cc3)CC2)c1.Cl
InChIInChI=1S/C21H25BrFN3O2.ClH/c1-28-19-6-7-20(22)17(14-19)15-26-12-10-25(11-13-26)9-8-24-21(27)16-2-4-18(23)5-3-16;/h2-7,14H,8-13,15H2,1H3,(H,24,27);1H
InChIKeySXEVQKMWKFOPGR-UHFFFAOYSA-N
MW486.81 g/mol
LogP3.57
Rot. Bonds7

About N-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-4-fluorobenzamide;hydrochloride

N-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-4-fluorobenzamide;hydrochloride (PubChem CID 139726511) has the molecular formula C21H26BrClFN3O2 and a molecular weight of 486.81 g/mol. Its IUPAC name is N-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-4-fluorobenzamide;hydrochloride.

Molecular Properties

Compound NameN-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-4-fluorobenzamide;hydrochloride
PubChem CID139726511
Molecular FormulaC21H26BrClFN3O2
Molecular Weight486.81 g/mol
Exact Mass485.09
IUPAC NameN-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-4-fluorobenzamide;hydrochloride
SMILESCOc1ccc(Br)c(CN2CCN(CCNC(=O)c3ccc(F)cc3)CC2)c1.Cl
InChIInChI=1S/C21H25BrFN3O2.ClH/c1-28-19-6-7-20(22)17(14-19)15-26-12-10-25(11-13-26)9-8-24-21(27)16-2-4-18(23)5-3-16;/h2-7,14H,8-13,15H2,1H3,(H,24,27);1H
InChIKeySXEVQKMWKFOPGR-UHFFFAOYSA-N
XLogP3.57
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.81
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide;dihydrochloride
CID 139726480
N-[2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]ethyl]-4-methoxybenzamide
CID 29207413
4-methoxy-N-[2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]ethyl]benzamide
CID 139726509
N-[2-[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]ethyl]-4-fluorobenzamide
CID 29200423
N-[2-(4-benzylpiperazin-1-yl)ethyl]-4-methoxybenzamide
CID 39985567
3-methoxy-N-[2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]ethyl]benzamide
CID 10572037
2-[4-[(2-bromo-5-methoxyphenyl)methyl]-1,4-diazepan-1-yl]ethanol
CID 65327008
2-(2,5-dimethoxyphenyl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]acetamide
CID 78869416
4-fluoro-N-[2-[4-(2-methylpropanoyl)piperazin-1-yl]ethyl]benzamide
CID 29200089
N-[2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]ethyl]-4-methoxybenzamide
CID 41135956
4-methoxy-N-[2-(4-propanoylpiperazin-1-yl)ethyl]benzamide
CID 29207362
2-fluoro-4-methoxy-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 113219291

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-4-fluorobenzamide;hydrochloride?
The IUPAC name of N-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-4-fluorobenzamide;hydrochloride (CID 139726511) is N-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-4-fluorobenzamide;hydrochloride.
What is the SMILES notation for N-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-4-fluorobenzamide;hydrochloride?
The canonical SMILES for N-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-4-fluorobenzamide;hydrochloride is COc1ccc(Br)c(CN2CCN(CCNC(=O)c3ccc(F)cc3)CC2)c1.Cl.
What is the InChIKey of N-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-4-fluorobenzamide;hydrochloride?
The InChIKey is SXEVQKMWKFOPGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrFN3O2.ClH/c1-28-19-6-7-20(22)17(14-19)15-26-12-10-25(11-13-26)9-8-24-21(27)16-2-4-18(23)5-3-16;/h2-7,14H,8-13,15H2,1H3,(H,24,27);1H.
What are the key properties of N-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-4-fluorobenzamide;hydrochloride?
N-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-4-fluorobenzamide;hydrochloride has a molecular weight of 486.81 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-4-fluorobenzamide;hydrochloride is sourced from PubChem (CID 139726511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).