(3R)-3-[2-(4-acetyl-1,4-diazepan-1-yl)-2-oxoethyl]-4-[(2-methylphenyl)methyl]piperazin-2-one

C21H30N4O3 — CID 25277529

IUPAC(3R)-3-[2-(4-acetyl-1,4-diazepan-1-yl)-2-oxoethyl]-4-[(2-methylphenyl)methyl]piperazin-2-one
SMILESCC(=O)N1CCCN(C(=O)C[C@@H]2C(=O)NCCN2Cc2ccccc2C)CC1
InChIInChI=1S/C21H30N4O3/c1-16-6-3-4-7-18(16)15-25-11-8-22-21(28)19(25)14-20(27)24-10-5-9-23(12-13-24)17(2)26/h3-4,6-7,19H,5,8-15H2,1-2H3,(H,22,28)/t19-/m1/s1
InChIKeyWMHHEQWSWPMBMU-LJQANCHMSA-N
MW386.50 g/mol
LogP0.77
Rot. Bonds4

About (3R)-3-[2-(4-acetyl-1,4-diazepan-1-yl)-2-oxoethyl]-4-[(2-methylphenyl)methyl]piperazin-2-one

(3R)-3-[2-(4-acetyl-1,4-diazepan-1-yl)-2-oxoethyl]-4-[(2-methylphenyl)methyl]piperazin-2-one (PubChem CID 25277529) has the molecular formula C21H30N4O3 and a molecular weight of 386.50 g/mol. Its IUPAC name is (3R)-3-[2-(4-acetyl-1,4-diazepan-1-yl)-2-oxoethyl]-4-[(2-methylphenyl)methyl]piperazin-2-one.

Molecular Properties

Compound Name(3R)-3-[2-(4-acetyl-1,4-diazepan-1-yl)-2-oxoethyl]-4-[(2-methylphenyl)methyl]piperazin-2-one
PubChem CID25277529
Molecular FormulaC21H30N4O3
Molecular Weight386.50 g/mol
Exact Mass386.23
IUPAC Name(3R)-3-[2-(4-acetyl-1,4-diazepan-1-yl)-2-oxoethyl]-4-[(2-methylphenyl)methyl]piperazin-2-one
SMILESCC(=O)N1CCCN(C(=O)C[C@@H]2C(=O)NCCN2Cc2ccccc2C)CC1
InChIInChI=1S/C21H30N4O3/c1-16-6-3-4-7-18(16)15-25-11-8-22-21(28)19(25)14-20(27)24-10-5-9-23(12-13-24)17(2)26/h3-4,6-7,19H,5,8-15H2,1-2H3,(H,22,28)/t19-/m1/s1
InChIKeyWMHHEQWSWPMBMU-LJQANCHMSA-N
XLogP0.77
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R)-3-[2-(4-acetyl-1,4-diazepan-1-yl)-2-oxoethyl]-4-[(2-methylphenyl)methyl]piperazin-2-one with MolForge

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Related Compounds

4-[(2-methylphenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-2-one
CID 45201951
2-[(2R)-1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetic acid
CID 952252
(3R)-4-(naphthalen-1-ylmethyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-2-one
CID 95708042
(3S)-3-[2-(2-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-2-oxoethyl]-4-[(2-methylphenyl)methyl]piperazin-2-one
CID 126447440
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-[(2S)-1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetamide
CID 95724218
3-[2-(azocan-1-yl)-2-oxoethyl]-4-benzylpiperazin-2-one
CID 46984429
(3S)-4-[(2,3-difluorophenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-2-one
CID 95726510
4-[(2,3-difluorophenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-2-one
CID 56911735
N-cyclooctyl-2-[1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetamide
CID 24792111
(3R)-4-(3-methylbut-2-enyl)-3-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]piperazin-2-one
CID 42095648
N-(cyclohexen-1-ylmethyl)-2-[(2S)-1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetamide
CID 125156254
(3R)-4-[(2-ethoxyphenyl)methyl]-3-[2-(1,4-oxazepan-4-yl)-2-oxoethyl]piperazin-2-one
CID 95714986

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-(4-acetyl-1,4-diazepan-1-yl)-2-oxoethyl]-4-[(2-methylphenyl)methyl]piperazin-2-one?
The IUPAC name of (3R)-3-[2-(4-acetyl-1,4-diazepan-1-yl)-2-oxoethyl]-4-[(2-methylphenyl)methyl]piperazin-2-one (CID 25277529) is (3R)-3-[2-(4-acetyl-1,4-diazepan-1-yl)-2-oxoethyl]-4-[(2-methylphenyl)methyl]piperazin-2-one.
What is the SMILES notation for (3R)-3-[2-(4-acetyl-1,4-diazepan-1-yl)-2-oxoethyl]-4-[(2-methylphenyl)methyl]piperazin-2-one?
The canonical SMILES for (3R)-3-[2-(4-acetyl-1,4-diazepan-1-yl)-2-oxoethyl]-4-[(2-methylphenyl)methyl]piperazin-2-one is CC(=O)N1CCCN(C(=O)C[C@@H]2C(=O)NCCN2Cc2ccccc2C)CC1.
What is the InChIKey of (3R)-3-[2-(4-acetyl-1,4-diazepan-1-yl)-2-oxoethyl]-4-[(2-methylphenyl)methyl]piperazin-2-one?
The InChIKey is WMHHEQWSWPMBMU-LJQANCHMSA-N. The full InChI is InChI=1S/C21H30N4O3/c1-16-6-3-4-7-18(16)15-25-11-8-22-21(28)19(25)14-20(27)24-10-5-9-23(12-13-24)17(2)26/h3-4,6-7,19H,5,8-15H2,1-2H3,(H,22,28)/t19-/m1/s1.
What are the key properties of (3R)-3-[2-(4-acetyl-1,4-diazepan-1-yl)-2-oxoethyl]-4-[(2-methylphenyl)methyl]piperazin-2-one?
(3R)-3-[2-(4-acetyl-1,4-diazepan-1-yl)-2-oxoethyl]-4-[(2-methylphenyl)methyl]piperazin-2-one has a molecular weight of 386.50 g/mol, XLogP of 0.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[2-(4-acetyl-1,4-diazepan-1-yl)-2-oxoethyl]-4-[(2-methylphenyl)methyl]piperazin-2-one is sourced from PubChem (CID 25277529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).