N-(3-hydroxy-3-methylbutyl)-N-methyl-2-[(2R)-1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetamide

C20H31N3O3 — CID 95729601

IUPACN-(3-hydroxy-3-methylbutyl)-N-methyl-2-[(2R)-1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetamide
SMILESCc1ccc(CN2CCNC(=O)[C@H]2CC(=O)N(C)CCC(C)(C)O)cc1
InChIInChI=1S/C20H31N3O3/c1-15-5-7-16(8-6-15)14-23-12-10-21-19(25)17(23)13-18(24)22(4)11-9-20(2,3)26/h5-8,17,26H,9-14H2,1-4H3,(H,21,25)/t17-/m1/s1
InChIKeyBRJZCTOZWHMSAZ-QGZVFWFLSA-N
MW361.49 g/mol
LogP1.30
Rot. Bonds7

About N-(3-hydroxy-3-methylbutyl)-N-methyl-2-[(2R)-1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetamide

N-(3-hydroxy-3-methylbutyl)-N-methyl-2-[(2R)-1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetamide (PubChem CID 95729601) has the molecular formula C20H31N3O3 and a molecular weight of 361.49 g/mol. Its IUPAC name is N-(3-hydroxy-3-methylbutyl)-N-methyl-2-[(2R)-1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetamide.

Molecular Properties

Compound NameN-(3-hydroxy-3-methylbutyl)-N-methyl-2-[(2R)-1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetamide
PubChem CID95729601
Molecular FormulaC20H31N3O3
Molecular Weight361.49 g/mol
Exact Mass361.24
IUPAC NameN-(3-hydroxy-3-methylbutyl)-N-methyl-2-[(2R)-1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetamide
SMILESCc1ccc(CN2CCNC(=O)[C@H]2CC(=O)N(C)CCC(C)(C)O)cc1
InChIInChI=1S/C20H31N3O3/c1-15-5-7-16(8-6-15)14-23-12-10-21-19(25)17(23)13-18(24)22(4)11-9-20(2,3)26/h5-8,17,26H,9-14H2,1-4H3,(H,21,25)/t17-/m1/s1
InChIKeyBRJZCTOZWHMSAZ-QGZVFWFLSA-N
XLogP1.30
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl]-N,N-bis(prop-2-enyl)acetamide
CID 45169246
2-[1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[(4-methylphenyl)methyl]acetamide
CID 45171249
ethyl 2-[(2R)-1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetate
CID 1382900
N-butyl-2-[(2R)-1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl]-N-propan-2-ylacetamide
CID 95722246
N-methyl-2-[1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl]-N-(quinolin-5-ylmethyl)acetamide
CID 45173311
2-[(2R)-1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-hydroxyethyl)-N-methylacetamide
CID 95717108
N-(2-hydroxyethyl)-N-methyl-2-[(2S)-1-(naphthalen-2-ylmethyl)-3-oxopiperazin-2-yl]acetamide
CID 95728025
N-methyl-2-[(2S)-1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl]-N-[2-(4-methylphenoxy)ethyl]acetamide
CID 26321929
N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-[1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methylacetamide
CID 45221315
N-butyl-N-methyl-2-[(2R)-1-(naphthalen-2-ylmethyl)-3-oxopiperazin-2-yl]acetamide
CID 95710109
2-[1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-methoxyethyl)-N-methylacetamide
CID 45171713
4-[(4-methylphenyl)methyl]-3-[2-(oxazinan-2-yl)-2-oxoethyl]piperazin-2-one
CID 45211142

Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxy-3-methylbutyl)-N-methyl-2-[(2R)-1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetamide?
The IUPAC name of N-(3-hydroxy-3-methylbutyl)-N-methyl-2-[(2R)-1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetamide (CID 95729601) is N-(3-hydroxy-3-methylbutyl)-N-methyl-2-[(2R)-1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetamide.
What is the SMILES notation for N-(3-hydroxy-3-methylbutyl)-N-methyl-2-[(2R)-1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetamide?
The canonical SMILES for N-(3-hydroxy-3-methylbutyl)-N-methyl-2-[(2R)-1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetamide is Cc1ccc(CN2CCNC(=O)[C@H]2CC(=O)N(C)CCC(C)(C)O)cc1.
What is the InChIKey of N-(3-hydroxy-3-methylbutyl)-N-methyl-2-[(2R)-1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetamide?
The InChIKey is BRJZCTOZWHMSAZ-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H31N3O3/c1-15-5-7-16(8-6-15)14-23-12-10-21-19(25)17(23)13-18(24)22(4)11-9-20(2,3)26/h5-8,17,26H,9-14H2,1-4H3,(H,21,25)/t17-/m1/s1.
What are the key properties of N-(3-hydroxy-3-methylbutyl)-N-methyl-2-[(2R)-1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetamide?
N-(3-hydroxy-3-methylbutyl)-N-methyl-2-[(2R)-1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetamide has a molecular weight of 361.49 g/mol, XLogP of 1.30, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxy-3-methylbutyl)-N-methyl-2-[(2R)-1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetamide is sourced from PubChem (CID 95729601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).