ethyl 4-[[3-(4-methylphenyl)-3-oxopropyl]carbamoyl]piperazine-1-carboxylate

C18H25N3O4 — CID 108874727

IUPACethyl 4-[[3-(4-methylphenyl)-3-oxopropyl]carbamoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)NCCC(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C18H25N3O4/c1-3-25-18(24)21-12-10-20(11-13-21)17(23)19-9-8-16(22)15-6-4-14(2)5-7-15/h4-7H,3,8-13H2,1-2H3,(H,19,23)
InChIKeyYZDGVWZXKTWTFY-UHFFFAOYSA-N
MW347.42 g/mol
LogP2.05
Rot. Bonds5

About ethyl 4-[[3-(4-methylphenyl)-3-oxopropyl]carbamoyl]piperazine-1-carboxylate

ethyl 4-[[3-(4-methylphenyl)-3-oxopropyl]carbamoyl]piperazine-1-carboxylate (PubChem CID 108874727) has the molecular formula C18H25N3O4 and a molecular weight of 347.42 g/mol. Its IUPAC name is ethyl 4-[[3-(4-methylphenyl)-3-oxopropyl]carbamoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[3-(4-methylphenyl)-3-oxopropyl]carbamoyl]piperazine-1-carboxylate
PubChem CID108874727
Molecular FormulaC18H25N3O4
Molecular Weight347.42 g/mol
Exact Mass347.18
IUPAC Nameethyl 4-[[3-(4-methylphenyl)-3-oxopropyl]carbamoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)NCCC(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C18H25N3O4/c1-3-25-18(24)21-12-10-20(11-13-21)17(23)19-9-8-16(22)15-6-4-14(2)5-7-15/h4-7H,3,8-13H2,1-2H3,(H,19,23)
InChIKeyYZDGVWZXKTWTFY-UHFFFAOYSA-N
XLogP2.05
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(4-methylphenyl)-3-oxopropyl]-4-methylsulfonylpiperazine-1-carboxamide
CID 108874776
N-[3-(4-methylphenyl)-3-oxopropyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 108874684
4-(3-methylphenyl)-N-[3-(4-methylphenyl)-3-oxopropyl]piperazine-1-carboxamide
CID 108874685
ethyl 4-(4-methylbenzoyl)piperazine-1-carboxylate
CID 3146125
4-[4-(2-aminoethyl)anilino]-N-[3-(4-methylphenyl)-3-oxopropyl]piperidine-1-carboxamide
CID 18173612
ethyl 4-(2-anilinoethylcarbamoyl)piperazine-1-carboxylate
CID 6734798
ethyl 4-[2-(2-methylphenyl)ethylcarbamoyl]piperazine-1-carboxylate
CID 38151040
ethyl 4-[2-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]acetyl]piperazine-1-carboxylate
CID 110305629
ethyl 4-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperazine-1-carboxylate
CID 6620519
ethyl 4-[2-(2-bromophenyl)ethylcarbamoyl]piperazine-1-carboxylate
CID 49132871
ethyl 4-[2-(4-ethylphenoxy)ethylcarbamoyl]piperazine-1-carboxylate
CID 112972060
ethyl 4-[2-(4-chlorophenoxy)ethylcarbamoyl]piperazine-1-carboxylate
CID 112970922

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-(4-methylphenyl)-3-oxopropyl]carbamoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[[3-(4-methylphenyl)-3-oxopropyl]carbamoyl]piperazine-1-carboxylate (CID 108874727) is ethyl 4-[[3-(4-methylphenyl)-3-oxopropyl]carbamoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[3-(4-methylphenyl)-3-oxopropyl]carbamoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[[3-(4-methylphenyl)-3-oxopropyl]carbamoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)NCCC(=O)c2ccc(C)cc2)CC1.
What is the InChIKey of ethyl 4-[[3-(4-methylphenyl)-3-oxopropyl]carbamoyl]piperazine-1-carboxylate?
The InChIKey is YZDGVWZXKTWTFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O4/c1-3-25-18(24)21-12-10-20(11-13-21)17(23)19-9-8-16(22)15-6-4-14(2)5-7-15/h4-7H,3,8-13H2,1-2H3,(H,19,23).
What are the key properties of ethyl 4-[[3-(4-methylphenyl)-3-oxopropyl]carbamoyl]piperazine-1-carboxylate?
ethyl 4-[[3-(4-methylphenyl)-3-oxopropyl]carbamoyl]piperazine-1-carboxylate has a molecular weight of 347.42 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-(4-methylphenyl)-3-oxopropyl]carbamoyl]piperazine-1-carboxylate is sourced from PubChem (CID 108874727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).