2-[4-[2-(butylamino)-2-oxoethyl]piperazin-1-yl]-N-cyclopropyl-2-(4-fluorophenyl)acetamide

C21H31FN4O2 — CID 16595090

IUPAC2-[4-[2-(butylamino)-2-oxoethyl]piperazin-1-yl]-N-cyclopropyl-2-(4-fluorophenyl)acetamide
SMILESCCCCNC(=O)CN1CCN(C(C(=O)NC2CC2)c2ccc(F)cc2)CC1
InChIInChI=1S/C21H31FN4O2/c1-2-3-10-23-19(27)15-25-11-13-26(14-12-25)20(21(28)24-18-8-9-18)16-4-6-17(22)7-5-16/h4-7,18,20H,2-3,8-15H2,1H3,(H,23,27)(H,24,28)
InChIKeyRVNCJJOQLLJGMZ-UHFFFAOYSA-N
MW390.50 g/mol
LogP1.68
Rot. Bonds9

About 2-[4-[2-(butylamino)-2-oxoethyl]piperazin-1-yl]-N-cyclopropyl-2-(4-fluorophenyl)acetamide

2-[4-[2-(butylamino)-2-oxoethyl]piperazin-1-yl]-N-cyclopropyl-2-(4-fluorophenyl)acetamide (PubChem CID 16595090) has the molecular formula C21H31FN4O2 and a molecular weight of 390.50 g/mol. Its IUPAC name is 2-[4-[2-(butylamino)-2-oxoethyl]piperazin-1-yl]-N-cyclopropyl-2-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[4-[2-(butylamino)-2-oxoethyl]piperazin-1-yl]-N-cyclopropyl-2-(4-fluorophenyl)acetamide
PubChem CID16595090
Molecular FormulaC21H31FN4O2
Molecular Weight390.50 g/mol
Exact Mass390.24
IUPAC Name2-[4-[2-(butylamino)-2-oxoethyl]piperazin-1-yl]-N-cyclopropyl-2-(4-fluorophenyl)acetamide
SMILESCCCCNC(=O)CN1CCN(C(C(=O)NC2CC2)c2ccc(F)cc2)CC1
InChIInChI=1S/C21H31FN4O2/c1-2-3-10-23-19(27)15-25-11-13-26(14-12-25)20(21(28)24-18-8-9-18)16-4-6-17(22)7-5-16/h4-7,18,20H,2-3,8-15H2,1H3,(H,23,27)(H,24,28)
InChIKeyRVNCJJOQLLJGMZ-UHFFFAOYSA-N
XLogP1.68
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.50
LogP ≤ 51.68
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

N-cyclopropyl-2-[4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(4-fluorophenyl)acetamide
CID 24595097
(2R)-N-(4-fluorophenyl)-2-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]-2-phenylacetamide
CID 8774242
2-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-N-pentylacetamide
CID 111109476
2-(4-benzylpiperazin-1-yl)-N-cyclopropyl-2-(4-fluorophenyl)acetamide
CID 24593623
(2S)-N-cyclopropyl-2-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazin-1-yl]-2-phenylacetamide
CID 9046791
(2S)-N-cyclopropyl-2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-2-phenylacetamide
CID 9044690
2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-hexylacetamide
CID 8804929
(2R)-2-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]-N-(4-fluorophenyl)propanamide
CID 30736100
2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide
CID 36851040
N-cyclopropyl-2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-(4-fluorophenyl)acetamide
CID 16593609
N-carbamoyl-2-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]-2-phenylacetamide
CID 55382083
N-butyl-2-[4-[2-oxo-2-[[(1R)-1-(4-phenylphenyl)ethyl]amino]ethyl]piperazin-1-yl]acetamide
CID 30653763

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(butylamino)-2-oxoethyl]piperazin-1-yl]-N-cyclopropyl-2-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[4-[2-(butylamino)-2-oxoethyl]piperazin-1-yl]-N-cyclopropyl-2-(4-fluorophenyl)acetamide (CID 16595090) is 2-[4-[2-(butylamino)-2-oxoethyl]piperazin-1-yl]-N-cyclopropyl-2-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[4-[2-(butylamino)-2-oxoethyl]piperazin-1-yl]-N-cyclopropyl-2-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[4-[2-(butylamino)-2-oxoethyl]piperazin-1-yl]-N-cyclopropyl-2-(4-fluorophenyl)acetamide is CCCCNC(=O)CN1CCN(C(C(=O)NC2CC2)c2ccc(F)cc2)CC1.
What is the InChIKey of 2-[4-[2-(butylamino)-2-oxoethyl]piperazin-1-yl]-N-cyclopropyl-2-(4-fluorophenyl)acetamide?
The InChIKey is RVNCJJOQLLJGMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31FN4O2/c1-2-3-10-23-19(27)15-25-11-13-26(14-12-25)20(21(28)24-18-8-9-18)16-4-6-17(22)7-5-16/h4-7,18,20H,2-3,8-15H2,1H3,(H,23,27)(H,24,28).
What are the key properties of 2-[4-[2-(butylamino)-2-oxoethyl]piperazin-1-yl]-N-cyclopropyl-2-(4-fluorophenyl)acetamide?
2-[4-[2-(butylamino)-2-oxoethyl]piperazin-1-yl]-N-cyclopropyl-2-(4-fluorophenyl)acetamide has a molecular weight of 390.50 g/mol, XLogP of 1.68, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(butylamino)-2-oxoethyl]piperazin-1-yl]-N-cyclopropyl-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 16595090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).