2-[(2R)-1-(3-methylbutyl)-3-oxopiperazin-2-yl]-N-prop-2-enyl-N-prop-2-ynylacetamide

C17H27N3O2 — CID 42461957

IUPAC2-[(2R)-1-(3-methylbutyl)-3-oxopiperazin-2-yl]-N-prop-2-enyl-N-prop-2-ynylacetamide
SMILESC#CCN(CC=C)C(=O)C[C@@H]1C(=O)NCCN1CCC(C)C
InChIInChI=1S/C17H27N3O2/c1-5-9-20(10-6-2)16(21)13-15-17(22)18-8-12-19(15)11-7-14(3)4/h1,6,14-15H,2,7-13H2,3-4H3,(H,18,22)/t15-/m1/s1
InChIKeySZCIHJWKDXADNB-OAHLLOKOSA-N
MW305.42 g/mol
LogP0.87
Rot. Bonds8

About 2-[(2R)-1-(3-methylbutyl)-3-oxopiperazin-2-yl]-N-prop-2-enyl-N-prop-2-ynylacetamide

2-[(2R)-1-(3-methylbutyl)-3-oxopiperazin-2-yl]-N-prop-2-enyl-N-prop-2-ynylacetamide (PubChem CID 42461957) has the molecular formula C17H27N3O2 and a molecular weight of 305.42 g/mol. Its IUPAC name is 2-[(2R)-1-(3-methylbutyl)-3-oxopiperazin-2-yl]-N-prop-2-enyl-N-prop-2-ynylacetamide.

Molecular Properties

Compound Name2-[(2R)-1-(3-methylbutyl)-3-oxopiperazin-2-yl]-N-prop-2-enyl-N-prop-2-ynylacetamide
PubChem CID42461957
Molecular FormulaC17H27N3O2
Molecular Weight305.42 g/mol
Exact Mass305.21
IUPAC Name2-[(2R)-1-(3-methylbutyl)-3-oxopiperazin-2-yl]-N-prop-2-enyl-N-prop-2-ynylacetamide
SMILESC#CCN(CC=C)C(=O)C[C@@H]1C(=O)NCCN1CCC(C)C
InChIInChI=1S/C17H27N3O2/c1-5-9-20(10-6-2)16(21)13-15-17(22)18-8-12-19(15)11-7-14(3)4/h1,6,14-15H,2,7-13H2,3-4H3,(H,18,22)/t15-/m1/s1
InChIKeySZCIHJWKDXADNB-OAHLLOKOSA-N
XLogP0.87
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-fluorophenyl)methyl]-N-methyl-2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]acetamide
CID 45180905
(3S)-3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-4-(3-methylbutyl)piperazin-2-one
CID 26412996
2-[1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl]-N,N-bis(prop-2-enyl)acetamide
CID 45169246
N-cyclopropyl-2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]-N-[(1-methylimidazol-2-yl)methyl]acetamide
CID 56905165
N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]acetamide
CID 45171750
2-[1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-3-oxopiperazin-2-yl]-N,N-bis(prop-2-enyl)acetamide
CID 45187256
(3R)-3-[2-[4-(methoxymethyl)piperidin-1-yl]-2-oxoethyl]-4-(3-methylbutyl)piperazin-2-one
CID 42304222
N-methyl-N-(2-methylpropyl)-2-[(2S)-3-oxo-1-(3-phenylpropyl)piperazin-2-yl]acetamide
CID 95727903
methyl 4-[[2-[(2S)-1-(3-methylbutyl)-3-oxopiperazin-2-yl]acetyl]amino]butanoate
CID 25454657
methyl 4-[[2-[(2R)-1-(3-methylbutyl)-3-oxopiperazin-2-yl]acetyl]amino]butanoate
CID 25454660
N-methyl-2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]acetamide
CID 45193091
N-ethyl-2-[(2S)-1-(3-methylbut-2-enyl)-3-oxopiperazin-2-yl]-N-(2-pyrazol-1-ylethyl)acetamide
CID 26319976

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-1-(3-methylbutyl)-3-oxopiperazin-2-yl]-N-prop-2-enyl-N-prop-2-ynylacetamide?
The IUPAC name of 2-[(2R)-1-(3-methylbutyl)-3-oxopiperazin-2-yl]-N-prop-2-enyl-N-prop-2-ynylacetamide (CID 42461957) is 2-[(2R)-1-(3-methylbutyl)-3-oxopiperazin-2-yl]-N-prop-2-enyl-N-prop-2-ynylacetamide.
What is the SMILES notation for 2-[(2R)-1-(3-methylbutyl)-3-oxopiperazin-2-yl]-N-prop-2-enyl-N-prop-2-ynylacetamide?
The canonical SMILES for 2-[(2R)-1-(3-methylbutyl)-3-oxopiperazin-2-yl]-N-prop-2-enyl-N-prop-2-ynylacetamide is C#CCN(CC=C)C(=O)C[C@@H]1C(=O)NCCN1CCC(C)C.
What is the InChIKey of 2-[(2R)-1-(3-methylbutyl)-3-oxopiperazin-2-yl]-N-prop-2-enyl-N-prop-2-ynylacetamide?
The InChIKey is SZCIHJWKDXADNB-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H27N3O2/c1-5-9-20(10-6-2)16(21)13-15-17(22)18-8-12-19(15)11-7-14(3)4/h1,6,14-15H,2,7-13H2,3-4H3,(H,18,22)/t15-/m1/s1.
What are the key properties of 2-[(2R)-1-(3-methylbutyl)-3-oxopiperazin-2-yl]-N-prop-2-enyl-N-prop-2-ynylacetamide?
2-[(2R)-1-(3-methylbutyl)-3-oxopiperazin-2-yl]-N-prop-2-enyl-N-prop-2-ynylacetamide has a molecular weight of 305.42 g/mol, XLogP of 0.87, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-1-(3-methylbutyl)-3-oxopiperazin-2-yl]-N-prop-2-enyl-N-prop-2-ynylacetamide is sourced from PubChem (CID 42461957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).