N-methyl-2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]-N-[2-(1-methylpyrazol-4-yl)ethyl]acetamide

C18H31N5O2 — CID 45246033

IUPACN-methyl-2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]-N-[2-(1-methylpyrazol-4-yl)ethyl]acetamide
SMILESCC(C)CCN1CCNC(=O)C1CC(=O)N(C)CCc1cnn(C)c1
InChIInChI=1S/C18H31N5O2/c1-14(2)5-9-23-10-7-19-18(25)16(23)11-17(24)21(3)8-6-15-12-20-22(4)13-15/h12-14,16H,5-11H2,1-4H3,(H,19,25)
InChIKeyIMHFBZSLASSMSJ-UHFFFAOYSA-N
MW349.48 g/mol
LogP0.66
Rot. Bonds8

About N-methyl-2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]-N-[2-(1-methylpyrazol-4-yl)ethyl]acetamide

N-methyl-2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]-N-[2-(1-methylpyrazol-4-yl)ethyl]acetamide (PubChem CID 45246033) has the molecular formula C18H31N5O2 and a molecular weight of 349.48 g/mol. Its IUPAC name is N-methyl-2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]-N-[2-(1-methylpyrazol-4-yl)ethyl]acetamide.

Molecular Properties

Compound NameN-methyl-2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]-N-[2-(1-methylpyrazol-4-yl)ethyl]acetamide
PubChem CID45246033
Molecular FormulaC18H31N5O2
Molecular Weight349.48 g/mol
Exact Mass349.25
IUPAC NameN-methyl-2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]-N-[2-(1-methylpyrazol-4-yl)ethyl]acetamide
SMILESCC(C)CCN1CCNC(=O)C1CC(=O)N(C)CCc1cnn(C)c1
InChIInChI=1S/C18H31N5O2/c1-14(2)5-9-23-10-7-19-18(25)16(23)11-17(24)21(3)8-6-15-12-20-22(4)13-15/h12-14,16H,5-11H2,1-4H3,(H,19,25)
InChIKeyIMHFBZSLASSMSJ-UHFFFAOYSA-N
XLogP0.66
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]-N-[2-(1-methylpyrazol-4-yl)ethyl]acetamide?
The IUPAC name of N-methyl-2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]-N-[2-(1-methylpyrazol-4-yl)ethyl]acetamide (CID 45246033) is N-methyl-2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]-N-[2-(1-methylpyrazol-4-yl)ethyl]acetamide.
What is the SMILES notation for N-methyl-2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]-N-[2-(1-methylpyrazol-4-yl)ethyl]acetamide?
The canonical SMILES for N-methyl-2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]-N-[2-(1-methylpyrazol-4-yl)ethyl]acetamide is CC(C)CCN1CCNC(=O)C1CC(=O)N(C)CCc1cnn(C)c1.
What is the InChIKey of N-methyl-2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]-N-[2-(1-methylpyrazol-4-yl)ethyl]acetamide?
The InChIKey is IMHFBZSLASSMSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O2/c1-14(2)5-9-23-10-7-19-18(25)16(23)11-17(24)21(3)8-6-15-12-20-22(4)13-15/h12-14,16H,5-11H2,1-4H3,(H,19,25).
What are the key properties of N-methyl-2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]-N-[2-(1-methylpyrazol-4-yl)ethyl]acetamide?
N-methyl-2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]-N-[2-(1-methylpyrazol-4-yl)ethyl]acetamide has a molecular weight of 349.48 g/mol, XLogP of 0.66, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]-N-[2-(1-methylpyrazol-4-yl)ethyl]acetamide is sourced from PubChem (CID 45246033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).