N-(2-chloro-4-fluorophenyl)-2-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]propanamide

C22H27ClFN3O2 — CID 55470118

IUPACN-(2-chloro-4-fluorophenyl)-2-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]propanamide
SMILESCCOc1ccc(CN2CCN(C(C)C(=O)Nc3ccc(F)cc3Cl)CC2)cc1
InChIInChI=1S/C22H27ClFN3O2/c1-3-29-19-7-4-17(5-8-19)15-26-10-12-27(13-11-26)16(2)22(28)25-21-9-6-18(24)14-20(21)23/h4-9,14,16H,3,10-13,15H2,1-2H3,(H,25,28)
InChIKeyIPXGEULZEMMMPY-UHFFFAOYSA-N
MW419.93 g/mol
LogP4.02
Rot. Bonds7

About N-(2-chloro-4-fluorophenyl)-2-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]propanamide

N-(2-chloro-4-fluorophenyl)-2-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]propanamide (PubChem CID 55470118) has the molecular formula C22H27ClFN3O2 and a molecular weight of 419.93 g/mol. Its IUPAC name is N-(2-chloro-4-fluorophenyl)-2-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]propanamide.

Molecular Properties

Compound NameN-(2-chloro-4-fluorophenyl)-2-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]propanamide
PubChem CID55470118
Molecular FormulaC22H27ClFN3O2
Molecular Weight419.93 g/mol
Exact Mass419.18
IUPAC NameN-(2-chloro-4-fluorophenyl)-2-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]propanamide
SMILESCCOc1ccc(CN2CCN(C(C)C(=O)Nc3ccc(F)cc3Cl)CC2)cc1
InChIInChI=1S/C22H27ClFN3O2/c1-3-29-19-7-4-17(5-8-19)15-26-10-12-27(13-11-26)16(2)22(28)25-21-9-6-18(24)14-20(21)23/h4-9,14,16H,3,10-13,15H2,1-2H3,(H,25,28)
InChIKeyIPXGEULZEMMMPY-UHFFFAOYSA-N
XLogP4.02
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.93
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,4-difluorophenyl)-2-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]propanamide
CID 55470481
N-(2-chlorophenyl)-2-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]propanamide
CID 55470341
(2R)-N-(2-chloro-4-fluorophenyl)-2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]propanamide
CID 9258269
2-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-N-(2-propan-2-ylphenyl)propanamide
CID 46663177
(2S)-N-(2-chloro-4-fluorophenyl)-2-[4-(2-phenoxyethyl)piperazin-1-yl]propanamide
CID 9259474
(2S)-N-(2-chloro-4-fluorophenyl)-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]propanamide
CID 9436296
N-(2-chloro-4,6-dimethylphenyl)-2-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]propanamide
CID 55540699
(2R)-N-(2-chloro-4-fluorophenyl)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]propanamide
CID 8774044
(2R)-N-(2-chloro-4-fluorophenyl)-2-[(4-ethoxyphenyl)methyl-methylamino]propanamide
CID 8515292
(2R)-2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-(2-chloro-4-fluorophenyl)propanamide
CID 30723498
N-(2-chloro-4-fluorophenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]propanamide
CID 51167962
(2S)-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide
CID 9130375

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-fluorophenyl)-2-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]propanamide?
The IUPAC name of N-(2-chloro-4-fluorophenyl)-2-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]propanamide (CID 55470118) is N-(2-chloro-4-fluorophenyl)-2-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]propanamide.
What is the SMILES notation for N-(2-chloro-4-fluorophenyl)-2-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]propanamide?
The canonical SMILES for N-(2-chloro-4-fluorophenyl)-2-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]propanamide is CCOc1ccc(CN2CCN(C(C)C(=O)Nc3ccc(F)cc3Cl)CC2)cc1.
What is the InChIKey of N-(2-chloro-4-fluorophenyl)-2-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]propanamide?
The InChIKey is IPXGEULZEMMMPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClFN3O2/c1-3-29-19-7-4-17(5-8-19)15-26-10-12-27(13-11-26)16(2)22(28)25-21-9-6-18(24)14-20(21)23/h4-9,14,16H,3,10-13,15H2,1-2H3,(H,25,28).
What are the key properties of N-(2-chloro-4-fluorophenyl)-2-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]propanamide?
N-(2-chloro-4-fluorophenyl)-2-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]propanamide has a molecular weight of 419.93 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-fluorophenyl)-2-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]propanamide is sourced from PubChem (CID 55470118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).