N-methyl-2-[1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl]-N-(quinolin-5-ylmethyl)acetamide

C25H28N4O2 — CID 45173311

IUPACN-methyl-2-[1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl]-N-(quinolin-5-ylmethyl)acetamide
SMILESCc1ccc(CN2CCNC(=O)C2CC(=O)N(C)Cc2cccc3ncccc23)cc1
InChIInChI=1S/C25H28N4O2/c1-18-8-10-19(11-9-18)16-29-14-13-27-25(31)23(29)15-24(30)28(2)17-20-5-3-7-22-21(20)6-4-12-26-22/h3-12,23H,13-17H2,1-2H3,(H,27,31)
InChIKeyVIABDZDWNHTFLW-UHFFFAOYSA-N
MW416.53 g/mol
LogP2.89
Rot. Bonds6

About N-methyl-2-[1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl]-N-(quinolin-5-ylmethyl)acetamide

N-methyl-2-[1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl]-N-(quinolin-5-ylmethyl)acetamide (PubChem CID 45173311) has the molecular formula C25H28N4O2 and a molecular weight of 416.53 g/mol. Its IUPAC name is N-methyl-2-[1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl]-N-(quinolin-5-ylmethyl)acetamide.

Molecular Properties

Compound NameN-methyl-2-[1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl]-N-(quinolin-5-ylmethyl)acetamide
PubChem CID45173311
Molecular FormulaC25H28N4O2
Molecular Weight416.53 g/mol
Exact Mass416.22
IUPAC NameN-methyl-2-[1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl]-N-(quinolin-5-ylmethyl)acetamide
SMILESCc1ccc(CN2CCNC(=O)C2CC(=O)N(C)Cc2cccc3ncccc23)cc1
InChIInChI=1S/C25H28N4O2/c1-18-8-10-19(11-9-18)16-29-14-13-27-25(31)23(29)15-24(30)28(2)17-20-5-3-7-22-21(20)6-4-12-26-22/h3-12,23H,13-17H2,1-2H3,(H,27,31)
InChIKeyVIABDZDWNHTFLW-UHFFFAOYSA-N
XLogP2.89
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-2-[1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 45190242
2-[1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[(4-methylphenyl)methyl]acetamide
CID 45171249
N-(3-hydroxy-3-methylbutyl)-N-methyl-2-[(2R)-1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetamide
CID 95729601
2-[1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl]-N,N-bis(prop-2-enyl)acetamide
CID 45169246
ethyl 2-[(2R)-1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetate
CID 1382900
N-methyl-N-[(3-methyl-2-pyridinyl)methyl]-2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]acetamide
CID 45183443
2-[(2S)-1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(pyridin-2-ylmethyl)acetamide
CID 42515124
2-[(2S)-1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(pyridin-3-ylmethyl)acetamide
CID 42521563
2-(1-benzyl-3-oxopiperazin-2-yl)-N-methyl-N-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]acetamide
CID 50953336
N-(isoquinolin-5-ylmethyl)-N-methyl-2-(1-methyl-3-oxopiperazin-2-yl)acetamide
CID 56909896
N-butyl-2-[(2R)-1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl]-N-propan-2-ylacetamide
CID 95722246
N,N-diethyl-2-[3-oxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl]acetamide
CID 56891155

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl]-N-(quinolin-5-ylmethyl)acetamide?
The IUPAC name of N-methyl-2-[1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl]-N-(quinolin-5-ylmethyl)acetamide (CID 45173311) is N-methyl-2-[1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl]-N-(quinolin-5-ylmethyl)acetamide.
What is the SMILES notation for N-methyl-2-[1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl]-N-(quinolin-5-ylmethyl)acetamide?
The canonical SMILES for N-methyl-2-[1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl]-N-(quinolin-5-ylmethyl)acetamide is Cc1ccc(CN2CCNC(=O)C2CC(=O)N(C)Cc2cccc3ncccc23)cc1.
What is the InChIKey of N-methyl-2-[1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl]-N-(quinolin-5-ylmethyl)acetamide?
The InChIKey is VIABDZDWNHTFLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2/c1-18-8-10-19(11-9-18)16-29-14-13-27-25(31)23(29)15-24(30)28(2)17-20-5-3-7-22-21(20)6-4-12-26-22/h3-12,23H,13-17H2,1-2H3,(H,27,31).
What are the key properties of N-methyl-2-[1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl]-N-(quinolin-5-ylmethyl)acetamide?
N-methyl-2-[1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl]-N-(quinolin-5-ylmethyl)acetamide has a molecular weight of 416.53 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl]-N-(quinolin-5-ylmethyl)acetamide is sourced from PubChem (CID 45173311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).