2-[1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-ethoxypropyl)acetamide

C18H25ClFN3O3 — CID 45203698

IUPAC2-[1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-ethoxypropyl)acetamide
SMILESCCOCCCNC(=O)CC1C(=O)NCCN1Cc1ccc(Cl)c(F)c1
InChIInChI=1S/C18H25ClFN3O3/c1-2-26-9-3-6-21-17(24)11-16-18(25)22-7-8-23(16)12-13-4-5-14(19)15(20)10-13/h4-5,10,16H,2-3,6-9,11-12H2,1H3,(H,21,24)(H,22,25)
InChIKeyGKEIKIOACNACOO-UHFFFAOYSA-N
MW385.87 g/mol
LogP1.71
Rot. Bonds9

About 2-[1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-ethoxypropyl)acetamide

2-[1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-ethoxypropyl)acetamide (PubChem CID 45203698) has the molecular formula C18H25ClFN3O3 and a molecular weight of 385.87 g/mol. Its IUPAC name is 2-[1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-ethoxypropyl)acetamide.

Molecular Properties

Compound Name2-[1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-ethoxypropyl)acetamide
PubChem CID45203698
Molecular FormulaC18H25ClFN3O3
Molecular Weight385.87 g/mol
Exact Mass385.16
IUPAC Name2-[1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-ethoxypropyl)acetamide
SMILESCCOCCCNC(=O)CC1C(=O)NCCN1Cc1ccc(Cl)c(F)c1
InChIInChI=1S/C18H25ClFN3O3/c1-2-26-9-3-6-21-17(24)11-16-18(25)22-7-8-23(16)12-13-4-5-14(19)15(20)10-13/h4-5,10,16H,2-3,6-9,11-12H2,1H3,(H,21,24)(H,22,25)
InChIKeyGKEIKIOACNACOO-UHFFFAOYSA-N
XLogP1.71
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.87
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2R)-1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-methoxypropyl)acetamide
CID 95721949
2-[1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 45179991
N-(2-amino-2-oxoethyl)-2-[(2R)-1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetamide
CID 95727167
2-[1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-propylacetamide
CID 56884384
2-[1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-methoxypropyl)acetamide
CID 45251521
2-[(2R)-1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-cyclobutylacetamide
CID 42594440
2-[1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 45186168
2-[1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(1-hydroxy-2-methylpropan-2-yl)acetamide
CID 45235568
2-[1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-methoxyethyl)-N-methylacetamide
CID 45171713
N-(3-cyclopentylpropyl)-2-[1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetamide
CID 45168373
N-(3-cyclopentylpropyl)-2-[(2S)-1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetamide
CID 42095215
2-[(2R)-1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N,N-bis(2-hydroxyethyl)acetamide
CID 95719798

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-ethoxypropyl)acetamide?
The IUPAC name of 2-[1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-ethoxypropyl)acetamide (CID 45203698) is 2-[1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-ethoxypropyl)acetamide.
What is the SMILES notation for 2-[1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-ethoxypropyl)acetamide?
The canonical SMILES for 2-[1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-ethoxypropyl)acetamide is CCOCCCNC(=O)CC1C(=O)NCCN1Cc1ccc(Cl)c(F)c1.
What is the InChIKey of 2-[1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-ethoxypropyl)acetamide?
The InChIKey is GKEIKIOACNACOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClFN3O3/c1-2-26-9-3-6-21-17(24)11-16-18(25)22-7-8-23(16)12-13-4-5-14(19)15(20)10-13/h4-5,10,16H,2-3,6-9,11-12H2,1H3,(H,21,24)(H,22,25).
What are the key properties of 2-[1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-ethoxypropyl)acetamide?
2-[1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-ethoxypropyl)acetamide has a molecular weight of 385.87 g/mol, XLogP of 1.71, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-ethoxypropyl)acetamide is sourced from PubChem (CID 45203698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).