2-(2-methylprop-2-enoxy)ethyl 4-(2-methyl-4-phenylpiperazin-1-yl)-4-oxobutanoate

C21H30N2O4 — CID 173307540

IUPAC2-(2-methylprop-2-enoxy)ethyl 4-(2-methyl-4-phenylpiperazin-1-yl)-4-oxobutanoate
SMILESC=C(C)COCCOC(=O)CCC(=O)N1CCN(c2ccccc2)CC1C
InChIInChI=1S/C21H30N2O4/c1-17(2)16-26-13-14-27-21(25)10-9-20(24)23-12-11-22(15-18(23)3)19-7-5-4-6-8-19/h4-8,18H,1,9-16H2,2-3H3
InChIKeyMAMOKJXVLRVRFG-UHFFFAOYSA-N
MW374.48 g/mol
LogP2.64
Rot. Bonds9

About 2-(2-methylprop-2-enoxy)ethyl 4-(2-methyl-4-phenylpiperazin-1-yl)-4-oxobutanoate

2-(2-methylprop-2-enoxy)ethyl 4-(2-methyl-4-phenylpiperazin-1-yl)-4-oxobutanoate (PubChem CID 173307540) has the molecular formula C21H30N2O4 and a molecular weight of 374.48 g/mol. Its IUPAC name is 2-(2-methylprop-2-enoxy)ethyl 4-(2-methyl-4-phenylpiperazin-1-yl)-4-oxobutanoate.

Molecular Properties

Compound Name2-(2-methylprop-2-enoxy)ethyl 4-(2-methyl-4-phenylpiperazin-1-yl)-4-oxobutanoate
PubChem CID173307540
Molecular FormulaC21H30N2O4
Molecular Weight374.48 g/mol
Exact Mass374.22
IUPAC Name2-(2-methylprop-2-enoxy)ethyl 4-(2-methyl-4-phenylpiperazin-1-yl)-4-oxobutanoate
SMILESC=C(C)COCCOC(=O)CCC(=O)N1CCN(c2ccccc2)CC1C
InChIInChI=1S/C21H30N2O4/c1-17(2)16-26-13-14-27-21(25)10-9-20(24)23-12-11-22(15-18(23)3)19-7-5-4-6-8-19/h4-8,18H,1,9-16H2,2-3H3
InChIKeyMAMOKJXVLRVRFG-UHFFFAOYSA-N
XLogP2.64
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R)-2-methyl-4-phenylpiperazin-1-yl]-3-pyrrol-1-ylpropan-1-one
CID 95549415
ethyl 2-methyl-4-phenylpiperazine-1-carboxylate
CID 110707926
N-methyl-N-[3-[(2R)-2-methyl-4-phenylpiperazin-1-yl]-3-oxopropyl]methanesulfonamide
CID 95552114
1-[(2S)-4-ethyl-2-methylpiperazin-1-yl]-4-(4-phenylpiperazin-1-yl)butan-1-one
CID 124881894
ethyl 4-oxo-4-(4-phenylpiperazin-1-yl)butanoate
CID 60636216
N-benzyl-2-methyl-4-phenylpiperazine-1-carboxamide
CID 110746835
(2R)-4-[4-(2-methoxyethoxy)phenyl]-2-methylpiperazine-1-carboxylic acid
CID 166758998
N-[4-(2-methyl-4-phenylpiperazine-1-carbonyl)phenyl]acetamide
CID 110741149
3-imidazo[1,2-a]pyridin-2-yl-1-[(2S)-4-(4-methoxyphenyl)-2-methylpiperazin-1-yl]propan-1-one
CID 95889415
3-imidazo[1,2-a]pyridin-2-yl-1-[(2R)-4-(4-methoxyphenyl)-2-methylpiperazin-1-yl]propan-1-one
CID 95889414
1-[3-[4-(4-methoxyphenyl)-2-methylpiperazin-1-yl]-3-oxopropyl]pyridin-2-one
CID 70719150
1-[4-(4-methoxyphenyl)-2-methylpiperazin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 70772439

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylprop-2-enoxy)ethyl 4-(2-methyl-4-phenylpiperazin-1-yl)-4-oxobutanoate?
The IUPAC name of 2-(2-methylprop-2-enoxy)ethyl 4-(2-methyl-4-phenylpiperazin-1-yl)-4-oxobutanoate (CID 173307540) is 2-(2-methylprop-2-enoxy)ethyl 4-(2-methyl-4-phenylpiperazin-1-yl)-4-oxobutanoate.
What is the SMILES notation for 2-(2-methylprop-2-enoxy)ethyl 4-(2-methyl-4-phenylpiperazin-1-yl)-4-oxobutanoate?
The canonical SMILES for 2-(2-methylprop-2-enoxy)ethyl 4-(2-methyl-4-phenylpiperazin-1-yl)-4-oxobutanoate is C=C(C)COCCOC(=O)CCC(=O)N1CCN(c2ccccc2)CC1C.
What is the InChIKey of 2-(2-methylprop-2-enoxy)ethyl 4-(2-methyl-4-phenylpiperazin-1-yl)-4-oxobutanoate?
The InChIKey is MAMOKJXVLRVRFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O4/c1-17(2)16-26-13-14-27-21(25)10-9-20(24)23-12-11-22(15-18(23)3)19-7-5-4-6-8-19/h4-8,18H,1,9-16H2,2-3H3.
What are the key properties of 2-(2-methylprop-2-enoxy)ethyl 4-(2-methyl-4-phenylpiperazin-1-yl)-4-oxobutanoate?
2-(2-methylprop-2-enoxy)ethyl 4-(2-methyl-4-phenylpiperazin-1-yl)-4-oxobutanoate has a molecular weight of 374.48 g/mol, XLogP of 2.64, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylprop-2-enoxy)ethyl 4-(2-methyl-4-phenylpiperazin-1-yl)-4-oxobutanoate is sourced from PubChem (CID 173307540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).