3-[[2-(4-ethyl-2,3-dioxopiperazin-1-yl)acetyl]amino]-4-piperidin-1-ylbenzamide

C20H27N5O4 — CID 55909801

IUPAC3-[[2-(4-ethyl-2,3-dioxopiperazin-1-yl)acetyl]amino]-4-piperidin-1-ylbenzamide
SMILESCCN1CCN(CC(=O)Nc2cc(C(N)=O)ccc2N2CCCCC2)C(=O)C1=O
InChIInChI=1S/C20H27N5O4/c1-2-23-10-11-25(20(29)19(23)28)13-17(26)22-15-12-14(18(21)27)6-7-16(15)24-8-4-3-5-9-24/h6-7,12H,2-5,8-11,13H2,1H3,(H2,21,27)(H,22,26)
InChIKeyRSMLSNKDKGRTQU-UHFFFAOYSA-N
MW401.47 g/mol
LogP0.41
Rot. Bonds6

About 3-[[2-(4-ethyl-2,3-dioxopiperazin-1-yl)acetyl]amino]-4-piperidin-1-ylbenzamide

3-[[2-(4-ethyl-2,3-dioxopiperazin-1-yl)acetyl]amino]-4-piperidin-1-ylbenzamide (PubChem CID 55909801) has the molecular formula C20H27N5O4 and a molecular weight of 401.47 g/mol. Its IUPAC name is 3-[[2-(4-ethyl-2,3-dioxopiperazin-1-yl)acetyl]amino]-4-piperidin-1-ylbenzamide.

Molecular Properties

Compound Name3-[[2-(4-ethyl-2,3-dioxopiperazin-1-yl)acetyl]amino]-4-piperidin-1-ylbenzamide
PubChem CID55909801
Molecular FormulaC20H27N5O4
Molecular Weight401.47 g/mol
Exact Mass401.21
IUPAC Name3-[[2-(4-ethyl-2,3-dioxopiperazin-1-yl)acetyl]amino]-4-piperidin-1-ylbenzamide
SMILESCCN1CCN(CC(=O)Nc2cc(C(N)=O)ccc2N2CCCCC2)C(=O)C1=O
InChIInChI=1S/C20H27N5O4/c1-2-23-10-11-25(20(29)19(23)28)13-17(26)22-15-12-14(18(21)27)6-7-16(15)24-8-4-3-5-9-24/h6-7,12H,2-5,8-11,13H2,1H3,(H2,21,27)(H,22,26)
InChIKeyRSMLSNKDKGRTQU-UHFFFAOYSA-N
XLogP0.41
TPSA116.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]amino]-4-pyrrolidin-1-ylbenzamide
CID 24614147
3-[[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]amino]-4-piperidin-1-ylbenzamide
CID 51631214
3-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]-4-piperidin-1-ylbenzamide
CID 24675991
3-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]-4-pyrrolidin-1-ylbenzamide
CID 24614233
3-[(4-methylbenzoyl)amino]-4-pyrrolidin-1-ylbenzamide
CID 17470127
3-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]-4-pyrrolidin-1-ylbenzamide
CID 46700238
methyl 3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4-pyrrolidin-1-ylbenzoate
CID 25337602
3-[[2-(4-iodophenoxy)acetyl]amino]-4-piperidin-1-ylbenzamide
CID 55553639
3-[[2-(3-methylphenoxy)acetyl]amino]-4-piperidin-1-ylbenzamide
CID 75413856
4-piperidin-1-yl-3-[3-(2,3,4-trimethoxyphenyl)propanoylamino]benzamide
CID 55909549
3-[[2-(4-nitrophenyl)acetyl]amino]-4-pyrrolidin-1-ylbenzamide
CID 41269411
3-[[2-(3,4-dimethylphenoxy)acetyl]amino]-4-pyrrolidin-1-ylbenzamide
CID 41269421

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-ethyl-2,3-dioxopiperazin-1-yl)acetyl]amino]-4-piperidin-1-ylbenzamide?
The IUPAC name of 3-[[2-(4-ethyl-2,3-dioxopiperazin-1-yl)acetyl]amino]-4-piperidin-1-ylbenzamide (CID 55909801) is 3-[[2-(4-ethyl-2,3-dioxopiperazin-1-yl)acetyl]amino]-4-piperidin-1-ylbenzamide.
What is the SMILES notation for 3-[[2-(4-ethyl-2,3-dioxopiperazin-1-yl)acetyl]amino]-4-piperidin-1-ylbenzamide?
The canonical SMILES for 3-[[2-(4-ethyl-2,3-dioxopiperazin-1-yl)acetyl]amino]-4-piperidin-1-ylbenzamide is CCN1CCN(CC(=O)Nc2cc(C(N)=O)ccc2N2CCCCC2)C(=O)C1=O.
What is the InChIKey of 3-[[2-(4-ethyl-2,3-dioxopiperazin-1-yl)acetyl]amino]-4-piperidin-1-ylbenzamide?
The InChIKey is RSMLSNKDKGRTQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O4/c1-2-23-10-11-25(20(29)19(23)28)13-17(26)22-15-12-14(18(21)27)6-7-16(15)24-8-4-3-5-9-24/h6-7,12H,2-5,8-11,13H2,1H3,(H2,21,27)(H,22,26).
What are the key properties of 3-[[2-(4-ethyl-2,3-dioxopiperazin-1-yl)acetyl]amino]-4-piperidin-1-ylbenzamide?
3-[[2-(4-ethyl-2,3-dioxopiperazin-1-yl)acetyl]amino]-4-piperidin-1-ylbenzamide has a molecular weight of 401.47 g/mol, XLogP of 0.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-ethyl-2,3-dioxopiperazin-1-yl)acetyl]amino]-4-piperidin-1-ylbenzamide is sourced from PubChem (CID 55909801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).