methyl 4-[[1-[2-(4-methylphenyl)acetyl]piperidin-4-yl]amino]-4-oxobutanoate

C19H26N2O4 — CID 110822777

IUPACmethyl 4-[[1-[2-(4-methylphenyl)acetyl]piperidin-4-yl]amino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)NC1CCN(C(=O)Cc2ccc(C)cc2)CC1
InChIInChI=1S/C19H26N2O4/c1-14-3-5-15(6-4-14)13-18(23)21-11-9-16(10-12-21)20-17(22)7-8-19(24)25-2/h3-6,16H,7-13H2,1-2H3,(H,20,22)
InChIKeyMTIJWEXAQWFTMP-UHFFFAOYSA-N
MW346.43 g/mol
LogP1.60
Rot. Bonds6

About methyl 4-[[1-[2-(4-methylphenyl)acetyl]piperidin-4-yl]amino]-4-oxobutanoate

methyl 4-[[1-[2-(4-methylphenyl)acetyl]piperidin-4-yl]amino]-4-oxobutanoate (PubChem CID 110822777) has the molecular formula C19H26N2O4 and a molecular weight of 346.43 g/mol. Its IUPAC name is methyl 4-[[1-[2-(4-methylphenyl)acetyl]piperidin-4-yl]amino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[[1-[2-(4-methylphenyl)acetyl]piperidin-4-yl]amino]-4-oxobutanoate
PubChem CID110822777
Molecular FormulaC19H26N2O4
Molecular Weight346.43 g/mol
Exact Mass346.19
IUPAC Namemethyl 4-[[1-[2-(4-methylphenyl)acetyl]piperidin-4-yl]amino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)NC1CCN(C(=O)Cc2ccc(C)cc2)CC1
InChIInChI=1S/C19H26N2O4/c1-14-3-5-15(6-4-14)13-18(23)21-11-9-16(10-12-21)20-17(22)7-8-19(24)25-2/h3-6,16H,7-13H2,1-2H3,(H,20,22)
InChIKeyMTIJWEXAQWFTMP-UHFFFAOYSA-N
XLogP1.60
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[4-[[2-(4-methylphenyl)acetyl]amino]piperidin-1-yl]-4-oxobutanoate
CID 110819831
N-[1-[2-(4-ethoxyphenyl)acetyl]piperidin-4-yl]-4-(4-methylphenyl)-4-oxobutanamide
CID 108552056
N-[1-[2-(4-methoxyphenyl)acetyl]piperidin-4-yl]-2-(4-methylphenoxy)acetamide
CID 108556941
4-oxo-N-[1-(2-phenylacetyl)piperidin-4-yl]pentanamide
CID 108558031
N-(1-butanoylpiperidin-4-yl)-3-(4-methylphenyl)propanamide
CID 110819291
2-(4-methoxyphenyl)-N-[1-(2-phenylacetyl)piperidin-4-yl]acetamide
CID 108549864
1-[1-[2-(4-methylphenyl)acetyl]piperidin-4-yl]-3-propylurea
CID 110822794
methyl 4-[5-(4-methylphenyl)pentanoylamino]piperidine-1-carboxylate
CID 86866312
ethyl 4-[4-[[2-(4-ethoxyphenyl)acetyl]amino]piperidin-1-yl]-4-oxobutanoate
CID 108561322
2-(4-ethoxyphenyl)-N-[1-[2-(4-methylphenoxy)acetyl]piperidin-4-yl]acetamide
CID 108553966
ethyl 4-oxo-4-[[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]amino]butanoate
CID 108565657
ethyl 4-[3-(4-methylphenyl)propanoylamino]piperidine-1-carboxylate
CID 24554705

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-[2-(4-methylphenyl)acetyl]piperidin-4-yl]amino]-4-oxobutanoate?
The IUPAC name of methyl 4-[[1-[2-(4-methylphenyl)acetyl]piperidin-4-yl]amino]-4-oxobutanoate (CID 110822777) is methyl 4-[[1-[2-(4-methylphenyl)acetyl]piperidin-4-yl]amino]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[[1-[2-(4-methylphenyl)acetyl]piperidin-4-yl]amino]-4-oxobutanoate?
The canonical SMILES for methyl 4-[[1-[2-(4-methylphenyl)acetyl]piperidin-4-yl]amino]-4-oxobutanoate is COC(=O)CCC(=O)NC1CCN(C(=O)Cc2ccc(C)cc2)CC1.
What is the InChIKey of methyl 4-[[1-[2-(4-methylphenyl)acetyl]piperidin-4-yl]amino]-4-oxobutanoate?
The InChIKey is MTIJWEXAQWFTMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O4/c1-14-3-5-15(6-4-14)13-18(23)21-11-9-16(10-12-21)20-17(22)7-8-19(24)25-2/h3-6,16H,7-13H2,1-2H3,(H,20,22).
What are the key properties of methyl 4-[[1-[2-(4-methylphenyl)acetyl]piperidin-4-yl]amino]-4-oxobutanoate?
methyl 4-[[1-[2-(4-methylphenyl)acetyl]piperidin-4-yl]amino]-4-oxobutanoate has a molecular weight of 346.43 g/mol, XLogP of 1.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-[2-(4-methylphenyl)acetyl]piperidin-4-yl]amino]-4-oxobutanoate is sourced from PubChem (CID 110822777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).