4-[(3S)-3-benzyl-5-oxopiperazin-1-yl]-N-cyclohexyl-N-methyl-4-oxobutanamide

C22H31N3O3 — CID 137341590

IUPAC4-[(3S)-3-benzyl-5-oxopiperazin-1-yl]-N-cyclohexyl-N-methyl-4-oxobutanamide
SMILESCN(C(=O)CCC(=O)N1CC(=O)N[C@@H](Cc2ccccc2)C1)C1CCCCC1
InChIInChI=1S/C22H31N3O3/c1-24(19-10-6-3-7-11-19)21(27)12-13-22(28)25-15-18(23-20(26)16-25)14-17-8-4-2-5-9-17/h2,4-5,8-9,18-19H,3,6-7,10-16H2,1H3,(H,23,26)/t18-/m0/s1
InChIKeyPDTLZJPLPOBQHM-SFHVURJKSA-N
MW385.51 g/mol
LogP2.13
Rot. Bonds6

About 4-[(3S)-3-benzyl-5-oxopiperazin-1-yl]-N-cyclohexyl-N-methyl-4-oxobutanamide

4-[(3S)-3-benzyl-5-oxopiperazin-1-yl]-N-cyclohexyl-N-methyl-4-oxobutanamide (PubChem CID 137341590) has the molecular formula C22H31N3O3 and a molecular weight of 385.51 g/mol. Its IUPAC name is 4-[(3S)-3-benzyl-5-oxopiperazin-1-yl]-N-cyclohexyl-N-methyl-4-oxobutanamide.

Molecular Properties

Compound Name4-[(3S)-3-benzyl-5-oxopiperazin-1-yl]-N-cyclohexyl-N-methyl-4-oxobutanamide
PubChem CID137341590
Molecular FormulaC22H31N3O3
Molecular Weight385.51 g/mol
Exact Mass385.24
IUPAC Name4-[(3S)-3-benzyl-5-oxopiperazin-1-yl]-N-cyclohexyl-N-methyl-4-oxobutanamide
SMILESCN(C(=O)CCC(=O)N1CC(=O)N[C@@H](Cc2ccccc2)C1)C1CCCCC1
InChIInChI=1S/C22H31N3O3/c1-24(19-10-6-3-7-11-19)21(27)12-13-22(28)25-15-18(23-20(26)16-25)14-17-8-4-2-5-9-17/h2,4-5,8-9,18-19H,3,6-7,10-16H2,1H3,(H,23,26)/t18-/m0/s1
InChIKeyPDTLZJPLPOBQHM-SFHVURJKSA-N
XLogP2.13
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-benzyl-5-oxopiperazin-1-yl]-N-cyclohexyl-N-methyl-4-oxobutanamide?
The IUPAC name of 4-[(3S)-3-benzyl-5-oxopiperazin-1-yl]-N-cyclohexyl-N-methyl-4-oxobutanamide (CID 137341590) is 4-[(3S)-3-benzyl-5-oxopiperazin-1-yl]-N-cyclohexyl-N-methyl-4-oxobutanamide.
What is the SMILES notation for 4-[(3S)-3-benzyl-5-oxopiperazin-1-yl]-N-cyclohexyl-N-methyl-4-oxobutanamide?
The canonical SMILES for 4-[(3S)-3-benzyl-5-oxopiperazin-1-yl]-N-cyclohexyl-N-methyl-4-oxobutanamide is CN(C(=O)CCC(=O)N1CC(=O)N[C@@H](Cc2ccccc2)C1)C1CCCCC1.
What is the InChIKey of 4-[(3S)-3-benzyl-5-oxopiperazin-1-yl]-N-cyclohexyl-N-methyl-4-oxobutanamide?
The InChIKey is PDTLZJPLPOBQHM-SFHVURJKSA-N. The full InChI is InChI=1S/C22H31N3O3/c1-24(19-10-6-3-7-11-19)21(27)12-13-22(28)25-15-18(23-20(26)16-25)14-17-8-4-2-5-9-17/h2,4-5,8-9,18-19H,3,6-7,10-16H2,1H3,(H,23,26)/t18-/m0/s1.
What are the key properties of 4-[(3S)-3-benzyl-5-oxopiperazin-1-yl]-N-cyclohexyl-N-methyl-4-oxobutanamide?
4-[(3S)-3-benzyl-5-oxopiperazin-1-yl]-N-cyclohexyl-N-methyl-4-oxobutanamide has a molecular weight of 385.51 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-benzyl-5-oxopiperazin-1-yl]-N-cyclohexyl-N-methyl-4-oxobutanamide is sourced from PubChem (CID 137341590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).