(2S)-2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-(4-hydroxycyclohexyl)-2-phenylacetamide

C22H31N3O4 — CID 98246454

IUPAC(2S)-2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-(4-hydroxycyclohexyl)-2-phenylacetamide
SMILESCCCCN1CCN([C@H](C(=O)NC2CCC(O)CC2)c2ccccc2)C(=O)C1=O
InChIInChI=1S/C22H31N3O4/c1-2-3-13-24-14-15-25(22(29)21(24)28)19(16-7-5-4-6-8-16)20(27)23-17-9-11-18(26)12-10-17/h4-8,17-19,26H,2-3,9-15H2,1H3,(H,23,27)/t17?,18?,19-/m0/s1
InChIKeyCXLPBVHFQMVDMT-ACBHZAAOSA-N
MW401.51 g/mol
LogP1.62
Rot. Bonds7

About (2S)-2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-(4-hydroxycyclohexyl)-2-phenylacetamide

(2S)-2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-(4-hydroxycyclohexyl)-2-phenylacetamide (PubChem CID 98246454) has the molecular formula C22H31N3O4 and a molecular weight of 401.51 g/mol. Its IUPAC name is (2S)-2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-(4-hydroxycyclohexyl)-2-phenylacetamide.

Molecular Properties

Compound Name(2S)-2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-(4-hydroxycyclohexyl)-2-phenylacetamide
PubChem CID98246454
Molecular FormulaC22H31N3O4
Molecular Weight401.51 g/mol
Exact Mass401.23
IUPAC Name(2S)-2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-(4-hydroxycyclohexyl)-2-phenylacetamide
SMILESCCCCN1CCN([C@H](C(=O)NC2CCC(O)CC2)c2ccccc2)C(=O)C1=O
InChIInChI=1S/C22H31N3O4/c1-2-3-13-24-14-15-25(22(29)21(24)28)19(16-7-5-4-6-8-16)20(27)23-17-9-11-18(26)12-10-17/h4-8,17-19,26H,2-3,9-15H2,1H3,(H,23,27)/t17?,18?,19-/m0/s1
InChIKeyCXLPBVHFQMVDMT-ACBHZAAOSA-N
XLogP1.62
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-cycloheptyl-2-phenylacetamide
CID 70731262
2-(4-butyl-2,3-dioxopiperazin-1-yl)-2-phenyl-N-(1,3-thiazol-2-ylmethyl)acetamide
CID 70782632
2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-methyl-2-phenyl-N-(thian-4-yl)acetamide
CID 70711996
2-(4-butyl-2,3-dioxopiperazin-1-yl)-2-phenyl-N-(pyrimidin-4-ylmethyl)acetamide
CID 70751435
2-(4-ethyl-2,3-dioxopiperazin-1-yl)-2-phenylacetohydrazide
CID 63574106
N-(4-hydroxycyclohexyl)-2-(2-oxopiperidin-1-yl)-2-phenylacetamide
CID 111113210
methyl 2-(4-butyl-2,3-dioxopiperazin-1-yl)-4-phenylbutanoate
CID 68669299
2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-methyl-2-phenyl-N-(1H-pyrazol-5-ylmethyl)acetamide
CID 70781161
(2S)-N-cyclopropyl-2-(4-methylpiperazin-1-yl)-2-phenylacetamide
CID 9033055
(2S)-2-(4-acetylpiperazin-1-yl)-N-cyclopropyl-2-phenylacetamide
CID 9033825
N-(4-hydroxycyclohexyl)-2-methyl-3-phenylsulfanylpropanamide
CID 111113203
2-phenyl-N-(1-propylpiperidin-4-yl)-2-pyrazol-1-ylacetamide
CID 51108379

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-(4-hydroxycyclohexyl)-2-phenylacetamide?
The IUPAC name of (2S)-2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-(4-hydroxycyclohexyl)-2-phenylacetamide (CID 98246454) is (2S)-2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-(4-hydroxycyclohexyl)-2-phenylacetamide.
What is the SMILES notation for (2S)-2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-(4-hydroxycyclohexyl)-2-phenylacetamide?
The canonical SMILES for (2S)-2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-(4-hydroxycyclohexyl)-2-phenylacetamide is CCCCN1CCN([C@H](C(=O)NC2CCC(O)CC2)c2ccccc2)C(=O)C1=O.
What is the InChIKey of (2S)-2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-(4-hydroxycyclohexyl)-2-phenylacetamide?
The InChIKey is CXLPBVHFQMVDMT-ACBHZAAOSA-N. The full InChI is InChI=1S/C22H31N3O4/c1-2-3-13-24-14-15-25(22(29)21(24)28)19(16-7-5-4-6-8-16)20(27)23-17-9-11-18(26)12-10-17/h4-8,17-19,26H,2-3,9-15H2,1H3,(H,23,27)/t17?,18?,19-/m0/s1.
What are the key properties of (2S)-2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-(4-hydroxycyclohexyl)-2-phenylacetamide?
(2S)-2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-(4-hydroxycyclohexyl)-2-phenylacetamide has a molecular weight of 401.51 g/mol, XLogP of 1.62, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-(4-hydroxycyclohexyl)-2-phenylacetamide is sourced from PubChem (CID 98246454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).