(3S)-3-(4-aminobutyl)-4-ethyl-1-(2-phenylethyl)piperazin-2-one

C18H29N3O — CID 142213060

IUPAC(3S)-3-(4-aminobutyl)-4-ethyl-1-(2-phenylethyl)piperazin-2-one
SMILESCCN1CCN(CCc2ccccc2)C(=O)[C@@H]1CCCCN
InChIInChI=1S/C18H29N3O/c1-2-20-14-15-21(13-11-16-8-4-3-5-9-16)18(22)17(20)10-6-7-12-19/h3-5,8-9,17H,2,6-7,10-15,19H2,1H3/t17-/m0/s1
InChIKeyHZBOMIWBIUGIIA-KRWDZBQOSA-N
MW303.45 g/mol
LogP1.89
Rot. Bonds8

About (3S)-3-(4-aminobutyl)-4-ethyl-1-(2-phenylethyl)piperazin-2-one

(3S)-3-(4-aminobutyl)-4-ethyl-1-(2-phenylethyl)piperazin-2-one (PubChem CID 142213060) has the molecular formula C18H29N3O and a molecular weight of 303.45 g/mol. Its IUPAC name is (3S)-3-(4-aminobutyl)-4-ethyl-1-(2-phenylethyl)piperazin-2-one.

Molecular Properties

Compound Name(3S)-3-(4-aminobutyl)-4-ethyl-1-(2-phenylethyl)piperazin-2-one
PubChem CID142213060
Molecular FormulaC18H29N3O
Molecular Weight303.45 g/mol
Exact Mass303.23
IUPAC Name(3S)-3-(4-aminobutyl)-4-ethyl-1-(2-phenylethyl)piperazin-2-one
SMILESCCN1CCN(CCc2ccccc2)C(=O)[C@@H]1CCCCN
InChIInChI=1S/C18H29N3O/c1-2-20-14-15-21(13-11-16-8-4-3-5-9-16)18(22)17(20)10-6-7-12-19/h3-5,8-9,17H,2,6-7,10-15,19H2,1H3/t17-/m0/s1
InChIKeyHZBOMIWBIUGIIA-KRWDZBQOSA-N
XLogP1.89
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-aminopropyl)-1-(2-phenylethyl)piperazin-2-one
CID 141062429
(3R)-3-amino-1-(2-phenylethyl)pyrrolidin-2-one
CID 11096743
3-benzyl-1-(2-phenylethyl)pyrrolidin-2-one
CID 59741125
(3S)-1-(3-aminopropyl)-3-benzyl-4-methylpiperazine-2,5-dione
CID 101199393
(3R)-3-amino-1-(3-phenylpropyl)pyrrolidin-2-one
CID 94237309
cyclohexylmethyl (3S,6S,9aS)-6-(4-aminobutyl)-3-(2-methylpropyl)-4,7-dioxo-8-(2-phenylethyl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate
CID 170355944
2-[2,2-dimethyl-1-(2-phenylethyl)pyrrolidin-3-yl]ethanamine
CID 117017552
3-phenylpropan-1-amine;propane
CID 70273467
N-(3-aminopropyl)-N-benzyl-2-(4-ethyl-2,3-dioxopiperazin-1-yl)acetamide
CID 120649665
2-[1-methylsulfonyl-3-oxo-4-(3-phenylpropyl)piperazin-2-yl]acetic acid
CID 110284456
3-[(4-methylphenyl)methyl]-1-(2-phenylethyl)pyrrolidin-2-one
CID 59741259
1-(2-phenylethyl)-3-propan-2-ylidenepyrrolidin-2-one
CID 102467762

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-aminobutyl)-4-ethyl-1-(2-phenylethyl)piperazin-2-one?
The IUPAC name of (3S)-3-(4-aminobutyl)-4-ethyl-1-(2-phenylethyl)piperazin-2-one (CID 142213060) is (3S)-3-(4-aminobutyl)-4-ethyl-1-(2-phenylethyl)piperazin-2-one.
What is the SMILES notation for (3S)-3-(4-aminobutyl)-4-ethyl-1-(2-phenylethyl)piperazin-2-one?
The canonical SMILES for (3S)-3-(4-aminobutyl)-4-ethyl-1-(2-phenylethyl)piperazin-2-one is CCN1CCN(CCc2ccccc2)C(=O)[C@@H]1CCCCN.
What is the InChIKey of (3S)-3-(4-aminobutyl)-4-ethyl-1-(2-phenylethyl)piperazin-2-one?
The InChIKey is HZBOMIWBIUGIIA-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H29N3O/c1-2-20-14-15-21(13-11-16-8-4-3-5-9-16)18(22)17(20)10-6-7-12-19/h3-5,8-9,17H,2,6-7,10-15,19H2,1H3/t17-/m0/s1.
What are the key properties of (3S)-3-(4-aminobutyl)-4-ethyl-1-(2-phenylethyl)piperazin-2-one?
(3S)-3-(4-aminobutyl)-4-ethyl-1-(2-phenylethyl)piperazin-2-one has a molecular weight of 303.45 g/mol, XLogP of 1.89, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-aminobutyl)-4-ethyl-1-(2-phenylethyl)piperazin-2-one is sourced from PubChem (CID 142213060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).