ethyl 4-[3-(2-methylphenyl)propanoyl]piperazine-1-carboxylate

C17H24N2O3 — CID 110756038

IUPACethyl 4-[3-(2-methylphenyl)propanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CCc2ccccc2C)CC1
InChIInChI=1S/C17H24N2O3/c1-3-22-17(21)19-12-10-18(11-13-19)16(20)9-8-15-7-5-4-6-14(15)2/h4-7H,3,8-13H2,1-2H3
InChIKeyMLRMUNHMDAPJOV-UHFFFAOYSA-N
MW304.39 g/mol
LogP2.23
Rot. Bonds4

About ethyl 4-[3-(2-methylphenyl)propanoyl]piperazine-1-carboxylate

ethyl 4-[3-(2-methylphenyl)propanoyl]piperazine-1-carboxylate (PubChem CID 110756038) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is ethyl 4-[3-(2-methylphenyl)propanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(2-methylphenyl)propanoyl]piperazine-1-carboxylate
PubChem CID110756038
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Nameethyl 4-[3-(2-methylphenyl)propanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CCc2ccccc2C)CC1
InChIInChI=1S/C17H24N2O3/c1-3-22-17(21)19-12-10-18(11-13-19)16(20)9-8-15-7-5-4-6-14(15)2/h4-7H,3,8-13H2,1-2H3
InChIKeyMLRMUNHMDAPJOV-UHFFFAOYSA-N
XLogP2.23
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-[2-(2-methylphenyl)ethylcarbamoyl]piperazine-1-carboxylate
CID 38151040
methyl 4-[4-[3-(2-methylphenyl)propanoyl]-1,4-diazepan-1-yl]-4-oxobutanoate
CID 110797661
1-[4-(1-aminoethyl)piperidin-1-yl]-3-(2-methylphenyl)propan-1-one;hydrochloride
CID 119520075
ethyl 4-(3-pyridin-2-ylpropanoyl)piperazine-1-carboxylate
CID 110389199
ethyl 4-[4-(2-methylphenoxy)butanoyl]piperazine-1-carboxylate
CID 108569168
ethyl 4-[3-(4-methylphenyl)propanoyl]piperazine-1-carboxylate
CID 41455579
1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-(2-methylphenyl)propan-1-one
CID 79411304
N-ethoxy-3-(2-methylphenyl)propanamide
CID 63290155
3-[4-[3-(2-methylphenyl)propanoyl]-1,4-diazepan-1-yl]-3-oxopropanenitrile
CID 108921809
ethyl 4-[3-(1-methylpyrrol-2-yl)propanoyl]piperazine-1-carboxylate
CID 110700700
1-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-3-(2-methylphenyl)propan-1-one
CID 110797863
3-amino-1-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]propan-1-one;hydrochloride
CID 119311717

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(2-methylphenyl)propanoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3-(2-methylphenyl)propanoyl]piperazine-1-carboxylate (CID 110756038) is ethyl 4-[3-(2-methylphenyl)propanoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-(2-methylphenyl)propanoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-(2-methylphenyl)propanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CCc2ccccc2C)CC1.
What is the InChIKey of ethyl 4-[3-(2-methylphenyl)propanoyl]piperazine-1-carboxylate?
The InChIKey is MLRMUNHMDAPJOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-3-22-17(21)19-12-10-18(11-13-19)16(20)9-8-15-7-5-4-6-14(15)2/h4-7H,3,8-13H2,1-2H3.
What are the key properties of ethyl 4-[3-(2-methylphenyl)propanoyl]piperazine-1-carboxylate?
ethyl 4-[3-(2-methylphenyl)propanoyl]piperazine-1-carboxylate has a molecular weight of 304.39 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(2-methylphenyl)propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 110756038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).