N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-chloro-4,5-difluorobenzamide

C20H22ClF2N3O — CID 39985361

IUPACN-[2-(4-benzylpiperazin-1-yl)ethyl]-2-chloro-4,5-difluorobenzamide
SMILESO=C(NCCN1CCN(Cc2ccccc2)CC1)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C20H22ClF2N3O/c21-17-13-19(23)18(22)12-16(17)20(27)24-6-7-25-8-10-26(11-9-25)14-15-4-2-1-3-5-15/h1-5,12-13H,6-11,14H2,(H,24,27)
InChIKeyYQXJWXYJDRLZQZ-UHFFFAOYSA-N
MW393.87 g/mol
LogP3.17
Rot. Bonds6

About N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-chloro-4,5-difluorobenzamide

N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-chloro-4,5-difluorobenzamide (PubChem CID 39985361) has the molecular formula C20H22ClF2N3O and a molecular weight of 393.87 g/mol. Its IUPAC name is N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-chloro-4,5-difluorobenzamide.

Molecular Properties

Compound NameN-[2-(4-benzylpiperazin-1-yl)ethyl]-2-chloro-4,5-difluorobenzamide
PubChem CID39985361
Molecular FormulaC20H22ClF2N3O
Molecular Weight393.87 g/mol
Exact Mass393.14
IUPAC NameN-[2-(4-benzylpiperazin-1-yl)ethyl]-2-chloro-4,5-difluorobenzamide
SMILESO=C(NCCN1CCN(Cc2ccccc2)CC1)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C20H22ClF2N3O/c21-17-13-19(23)18(22)12-16(17)20(27)24-6-7-25-8-10-26(11-9-25)14-15-4-2-1-3-5-15/h1-5,12-13H,6-11,14H2,(H,24,27)
InChIKeyYQXJWXYJDRLZQZ-UHFFFAOYSA-N
XLogP3.17
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.87
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-benzylpiperazin-1-yl)ethyl]-5-bromo-2-fluorobenzamide
CID 39301758
2-chloro-4,5-difluoro-N-(2-piperidin-1-ylethyl)benzamide
CID 17173608
N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-(3,4-dichlorophenyl)acetamide
CID 39302925
N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-bromobenzamide
CID 14762566
2,4-dichloro-5-fluoro-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide
CID 33136012
N-(2-benzylsulfanylethyl)-2-chloro-4,5-difluorobenzamide
CID 32965453
5-chloro-2-fluoro-N-[2-(4-phenylpiperazin-1-yl)ethyl]benzamide
CID 38756062
1-benzyl-N-[2-(4-benzylpiperazin-1-yl)ethyl]indole-3-carboxamide
CID 10623524
N-[2-(1-benzylimidazol-2-yl)ethyl]-2-chloro-4,5-difluorobenzamide
CID 134039701
2-chloro-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-4,5-difluorobenzamide
CID 51239211
2-chloro-N-[2-(2,6-dimethylmorpholin-4-yl)ethyl]-4,5-difluorobenzamide
CID 46447092
N-[2-(4-benzylpiperazin-1-yl)ethyl]-3-methylfuran-2-carboxamide
CID 39302279

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-chloro-4,5-difluorobenzamide?
The IUPAC name of N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-chloro-4,5-difluorobenzamide (CID 39985361) is N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-chloro-4,5-difluorobenzamide.
What is the SMILES notation for N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-chloro-4,5-difluorobenzamide?
The canonical SMILES for N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-chloro-4,5-difluorobenzamide is O=C(NCCN1CCN(Cc2ccccc2)CC1)c1cc(F)c(F)cc1Cl.
What is the InChIKey of N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-chloro-4,5-difluorobenzamide?
The InChIKey is YQXJWXYJDRLZQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClF2N3O/c21-17-13-19(23)18(22)12-16(17)20(27)24-6-7-25-8-10-26(11-9-25)14-15-4-2-1-3-5-15/h1-5,12-13H,6-11,14H2,(H,24,27).
What are the key properties of N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-chloro-4,5-difluorobenzamide?
N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-chloro-4,5-difluorobenzamide has a molecular weight of 393.87 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-chloro-4,5-difluorobenzamide is sourced from PubChem (CID 39985361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).