N-ethyl-2-[(2S)-1-(3-methylbut-2-enyl)-3-oxopiperazin-2-yl]-N-(2-pyrazol-1-ylethyl)acetamide

C18H29N5O2 — CID 26319976

IUPACN-ethyl-2-[(2S)-1-(3-methylbut-2-enyl)-3-oxopiperazin-2-yl]-N-(2-pyrazol-1-ylethyl)acetamide
SMILESCCN(CCn1cccn1)C(=O)C[C@H]1C(=O)NCCN1CC=C(C)C
InChIInChI=1S/C18H29N5O2/c1-4-21(12-13-23-9-5-7-20-23)17(24)14-16-18(25)19-8-11-22(16)10-6-15(2)3/h5-7,9,16H,4,8,10-14H2,1-3H3,(H,19,25)/t16-/m0/s1
InChIKeyFLCJBMDDUKFCSU-INIZCTEOSA-N
MW347.46 g/mol
LogP0.89
Rot. Bonds8

About N-ethyl-2-[(2S)-1-(3-methylbut-2-enyl)-3-oxopiperazin-2-yl]-N-(2-pyrazol-1-ylethyl)acetamide

N-ethyl-2-[(2S)-1-(3-methylbut-2-enyl)-3-oxopiperazin-2-yl]-N-(2-pyrazol-1-ylethyl)acetamide (PubChem CID 26319976) has the molecular formula C18H29N5O2 and a molecular weight of 347.46 g/mol. Its IUPAC name is N-ethyl-2-[(2S)-1-(3-methylbut-2-enyl)-3-oxopiperazin-2-yl]-N-(2-pyrazol-1-ylethyl)acetamide.

Molecular Properties

Compound NameN-ethyl-2-[(2S)-1-(3-methylbut-2-enyl)-3-oxopiperazin-2-yl]-N-(2-pyrazol-1-ylethyl)acetamide
PubChem CID26319976
Molecular FormulaC18H29N5O2
Molecular Weight347.46 g/mol
Exact Mass347.23
IUPAC NameN-ethyl-2-[(2S)-1-(3-methylbut-2-enyl)-3-oxopiperazin-2-yl]-N-(2-pyrazol-1-ylethyl)acetamide
SMILESCCN(CCn1cccn1)C(=O)C[C@H]1C(=O)NCCN1CC=C(C)C
InChIInChI=1S/C18H29N5O2/c1-4-21(12-13-23-9-5-7-20-23)17(24)14-16-18(25)19-8-11-22(16)10-6-15(2)3/h5-7,9,16H,4,8,10-14H2,1-3H3,(H,19,25)/t16-/m0/s1
InChIKeyFLCJBMDDUKFCSU-INIZCTEOSA-N
XLogP0.89
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[(2S)-1-(3-methylbut-2-enyl)-3-oxopiperazin-2-yl]-N-(2-pyrazol-1-ylethyl)acetamide?
The IUPAC name of N-ethyl-2-[(2S)-1-(3-methylbut-2-enyl)-3-oxopiperazin-2-yl]-N-(2-pyrazol-1-ylethyl)acetamide (CID 26319976) is N-ethyl-2-[(2S)-1-(3-methylbut-2-enyl)-3-oxopiperazin-2-yl]-N-(2-pyrazol-1-ylethyl)acetamide.
What is the SMILES notation for N-ethyl-2-[(2S)-1-(3-methylbut-2-enyl)-3-oxopiperazin-2-yl]-N-(2-pyrazol-1-ylethyl)acetamide?
The canonical SMILES for N-ethyl-2-[(2S)-1-(3-methylbut-2-enyl)-3-oxopiperazin-2-yl]-N-(2-pyrazol-1-ylethyl)acetamide is CCN(CCn1cccn1)C(=O)C[C@H]1C(=O)NCCN1CC=C(C)C.
What is the InChIKey of N-ethyl-2-[(2S)-1-(3-methylbut-2-enyl)-3-oxopiperazin-2-yl]-N-(2-pyrazol-1-ylethyl)acetamide?
The InChIKey is FLCJBMDDUKFCSU-INIZCTEOSA-N. The full InChI is InChI=1S/C18H29N5O2/c1-4-21(12-13-23-9-5-7-20-23)17(24)14-16-18(25)19-8-11-22(16)10-6-15(2)3/h5-7,9,16H,4,8,10-14H2,1-3H3,(H,19,25)/t16-/m0/s1.
What are the key properties of N-ethyl-2-[(2S)-1-(3-methylbut-2-enyl)-3-oxopiperazin-2-yl]-N-(2-pyrazol-1-ylethyl)acetamide?
N-ethyl-2-[(2S)-1-(3-methylbut-2-enyl)-3-oxopiperazin-2-yl]-N-(2-pyrazol-1-ylethyl)acetamide has a molecular weight of 347.46 g/mol, XLogP of 0.89, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[(2S)-1-(3-methylbut-2-enyl)-3-oxopiperazin-2-yl]-N-(2-pyrazol-1-ylethyl)acetamide is sourced from PubChem (CID 26319976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).