N-[(1,5-dimethylpyrazol-3-yl)methyl]-2-[1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetamide

C21H29N5O3 — CID 24817636

IUPACN-[(1,5-dimethylpyrazol-3-yl)methyl]-2-[1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetamide
SMILESCCOc1ccccc1CN1CCNC(=O)C1CC(=O)NCc1cc(C)n(C)n1
InChIInChI=1S/C21H29N5O3/c1-4-29-19-8-6-5-7-16(19)14-26-10-9-22-21(28)18(26)12-20(27)23-13-17-11-15(2)25(3)24-17/h5-8,11,18H,4,9-10,12-14H2,1-3H3,(H,22,28)(H,23,27)
InChIKeyUUSZWHCFGMAGRW-UHFFFAOYSA-N
MW399.50 g/mol
LogP1.13
Rot. Bonds8

About N-[(1,5-dimethylpyrazol-3-yl)methyl]-2-[1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetamide

N-[(1,5-dimethylpyrazol-3-yl)methyl]-2-[1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetamide (PubChem CID 24817636) has the molecular formula C21H29N5O3 and a molecular weight of 399.50 g/mol. Its IUPAC name is N-[(1,5-dimethylpyrazol-3-yl)methyl]-2-[1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetamide.

Molecular Properties

Compound NameN-[(1,5-dimethylpyrazol-3-yl)methyl]-2-[1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetamide
PubChem CID24817636
Molecular FormulaC21H29N5O3
Molecular Weight399.50 g/mol
Exact Mass399.23
IUPAC NameN-[(1,5-dimethylpyrazol-3-yl)methyl]-2-[1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetamide
SMILESCCOc1ccccc1CN1CCNC(=O)C1CC(=O)NCc1cc(C)n(C)n1
InChIInChI=1S/C21H29N5O3/c1-4-29-19-8-6-5-7-16(19)14-26-10-9-22-21(28)18(26)12-20(27)23-13-17-11-15(2)25(3)24-17/h5-8,11,18H,4,9-10,12-14H2,1-3H3,(H,22,28)(H,23,27)
InChIKeyUUSZWHCFGMAGRW-UHFFFAOYSA-N
XLogP1.13
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1,5-dimethylpyrazol-3-yl)methyl]-2-[1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetamide?
The IUPAC name of N-[(1,5-dimethylpyrazol-3-yl)methyl]-2-[1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetamide (CID 24817636) is N-[(1,5-dimethylpyrazol-3-yl)methyl]-2-[1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetamide.
What is the SMILES notation for N-[(1,5-dimethylpyrazol-3-yl)methyl]-2-[1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetamide?
The canonical SMILES for N-[(1,5-dimethylpyrazol-3-yl)methyl]-2-[1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetamide is CCOc1ccccc1CN1CCNC(=O)C1CC(=O)NCc1cc(C)n(C)n1.
What is the InChIKey of N-[(1,5-dimethylpyrazol-3-yl)methyl]-2-[1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetamide?
The InChIKey is UUSZWHCFGMAGRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O3/c1-4-29-19-8-6-5-7-16(19)14-26-10-9-22-21(28)18(26)12-20(27)23-13-17-11-15(2)25(3)24-17/h5-8,11,18H,4,9-10,12-14H2,1-3H3,(H,22,28)(H,23,27).
What are the key properties of N-[(1,5-dimethylpyrazol-3-yl)methyl]-2-[1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetamide?
N-[(1,5-dimethylpyrazol-3-yl)methyl]-2-[1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetamide has a molecular weight of 399.50 g/mol, XLogP of 1.13, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,5-dimethylpyrazol-3-yl)methyl]-2-[1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetamide is sourced from PubChem (CID 24817636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).