4-[2-(3-aminopropoxy)-4-methylbenzoyl]-1-(2-phenylethyl)piperazin-2-one

C23H29N3O3 — CID 118789675

IUPAC4-[2-(3-aminopropoxy)-4-methylbenzoyl]-1-(2-phenylethyl)piperazin-2-one
SMILESCc1ccc(C(=O)N2CCN(CCc3ccccc3)C(=O)C2)c(OCCCN)c1
InChIInChI=1S/C23H29N3O3/c1-18-8-9-20(21(16-18)29-15-5-11-24)23(28)26-14-13-25(22(27)17-26)12-10-19-6-3-2-4-7-19/h2-4,6-9,16H,5,10-15,17,24H2,1H3
InChIKeyXRWYMYDXLKRFJQ-UHFFFAOYSA-N
MW395.50 g/mol
LogP2.25
Rot. Bonds8

About 4-[2-(3-aminopropoxy)-4-methylbenzoyl]-1-(2-phenylethyl)piperazin-2-one

4-[2-(3-aminopropoxy)-4-methylbenzoyl]-1-(2-phenylethyl)piperazin-2-one (PubChem CID 118789675) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is 4-[2-(3-aminopropoxy)-4-methylbenzoyl]-1-(2-phenylethyl)piperazin-2-one.

Molecular Properties

Compound Name4-[2-(3-aminopropoxy)-4-methylbenzoyl]-1-(2-phenylethyl)piperazin-2-one
PubChem CID118789675
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC Name4-[2-(3-aminopropoxy)-4-methylbenzoyl]-1-(2-phenylethyl)piperazin-2-one
SMILESCc1ccc(C(=O)N2CCN(CCc3ccccc3)C(=O)C2)c(OCCCN)c1
InChIInChI=1S/C23H29N3O3/c1-18-8-9-20(21(16-18)29-15-5-11-24)23(28)26-14-13-25(22(27)17-26)12-10-19-6-3-2-4-7-19/h2-4,6-9,16H,5,10-15,17,24H2,1H3
InChIKeyXRWYMYDXLKRFJQ-UHFFFAOYSA-N
XLogP2.25
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-[2-(3-aminopropoxy)-4-methylbenzoyl]-3-methylpiperidine-3-carbonitrile
CID 126436648
4-(1H-indole-2-carbonyl)-1-(2-phenylethyl)piperazin-2-one
CID 29259304
4-[5-[(4,5-dimethylpyridazin-3-yl)methyl]-2-fluorobenzoyl]-1-(2-phenylethyl)piperazin-2-one
CID 90894652
4-(4-chloro-2-methoxybenzoyl)-1-(2-phenylethyl)piperazine-2,6-dione
CID 71822578
acetic acid;[2-(3-aminopropoxy)-4-chlorophenyl]-pyrrolidin-1-ylmethanone
CID 154906698
4-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-1-(2-phenylethyl)piperazin-2-one
CID 91771683
4-(2-hydroxy-4-methylpentanoyl)-1-(2-phenylethyl)piperazin-2-one
CID 91786581
3-oxo-4-(2-phenylethyl)-N-(3-pyrrol-1-ylpropyl)piperazine-1-carboxamide
CID 122565144
1-[(2-fluorophenyl)methyl]-4-(2-propoxybenzoyl)piperazin-2-one
CID 70736935
2-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-4-methylbenzoic acid
CID 61379420
[2-(2-aminoethoxy)-4-methoxyphenyl]-[2-(2-phenylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone
CID 170506166
sodium;tert-butyl 3-oxo-4-(3-phenylpropyl)piperazine-1-carboxylate;hydride
CID 23682953

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-aminopropoxy)-4-methylbenzoyl]-1-(2-phenylethyl)piperazin-2-one?
The IUPAC name of 4-[2-(3-aminopropoxy)-4-methylbenzoyl]-1-(2-phenylethyl)piperazin-2-one (CID 118789675) is 4-[2-(3-aminopropoxy)-4-methylbenzoyl]-1-(2-phenylethyl)piperazin-2-one.
What is the SMILES notation for 4-[2-(3-aminopropoxy)-4-methylbenzoyl]-1-(2-phenylethyl)piperazin-2-one?
The canonical SMILES for 4-[2-(3-aminopropoxy)-4-methylbenzoyl]-1-(2-phenylethyl)piperazin-2-one is Cc1ccc(C(=O)N2CCN(CCc3ccccc3)C(=O)C2)c(OCCCN)c1.
What is the InChIKey of 4-[2-(3-aminopropoxy)-4-methylbenzoyl]-1-(2-phenylethyl)piperazin-2-one?
The InChIKey is XRWYMYDXLKRFJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3/c1-18-8-9-20(21(16-18)29-15-5-11-24)23(28)26-14-13-25(22(27)17-26)12-10-19-6-3-2-4-7-19/h2-4,6-9,16H,5,10-15,17,24H2,1H3.
What are the key properties of 4-[2-(3-aminopropoxy)-4-methylbenzoyl]-1-(2-phenylethyl)piperazin-2-one?
4-[2-(3-aminopropoxy)-4-methylbenzoyl]-1-(2-phenylethyl)piperazin-2-one has a molecular weight of 395.50 g/mol, XLogP of 2.25, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-aminopropoxy)-4-methylbenzoyl]-1-(2-phenylethyl)piperazin-2-one is sourced from PubChem (CID 118789675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).