4-ethoxy-N-[(2S)-3-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]benzamide

C22H29N5O3 — CID 8023724

IUPAC4-ethoxy-N-[(2S)-3-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]benzamide
SMILESCCOc1ccc(C(=O)N[C@H](C(=O)N2CCN(c3ncccn3)CC2)C(C)C)cc1
InChIInChI=1S/C22H29N5O3/c1-4-30-18-8-6-17(7-9-18)20(28)25-19(16(2)3)21(29)26-12-14-27(15-13-26)22-23-10-5-11-24-22/h5-11,16,19H,4,12-15H2,1-3H3,(H,25,28)/t19-/m0/s1
InChIKeyOLSSQKBNSDYKSQ-IBGZPJMESA-N
MW411.51 g/mol
LogP1.98
Rot. Bonds7

About 4-ethoxy-N-[(2S)-3-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]benzamide

4-ethoxy-N-[(2S)-3-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]benzamide (PubChem CID 8023724) has the molecular formula C22H29N5O3 and a molecular weight of 411.51 g/mol. Its IUPAC name is 4-ethoxy-N-[(2S)-3-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]benzamide.

Molecular Properties

Compound Name4-ethoxy-N-[(2S)-3-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]benzamide
PubChem CID8023724
Molecular FormulaC22H29N5O3
Molecular Weight411.51 g/mol
Exact Mass411.23
IUPAC Name4-ethoxy-N-[(2S)-3-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]benzamide
SMILESCCOc1ccc(C(=O)N[C@H](C(=O)N2CCN(c3ncccn3)CC2)C(C)C)cc1
InChIInChI=1S/C22H29N5O3/c1-4-30-18-8-6-17(7-9-18)20(28)25-19(16(2)3)21(29)26-12-14-27(15-13-26)22-23-10-5-11-24-22/h5-11,16,19H,4,12-15H2,1-3H3,(H,25,28)/t19-/m0/s1
InChIKeyOLSSQKBNSDYKSQ-IBGZPJMESA-N
XLogP1.98
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[(2S)-3-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]benzamide?
The IUPAC name of 4-ethoxy-N-[(2S)-3-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]benzamide (CID 8023724) is 4-ethoxy-N-[(2S)-3-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]benzamide.
What is the SMILES notation for 4-ethoxy-N-[(2S)-3-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]benzamide?
The canonical SMILES for 4-ethoxy-N-[(2S)-3-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]benzamide is CCOc1ccc(C(=O)N[C@H](C(=O)N2CCN(c3ncccn3)CC2)C(C)C)cc1.
What is the InChIKey of 4-ethoxy-N-[(2S)-3-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]benzamide?
The InChIKey is OLSSQKBNSDYKSQ-IBGZPJMESA-N. The full InChI is InChI=1S/C22H29N5O3/c1-4-30-18-8-6-17(7-9-18)20(28)25-19(16(2)3)21(29)26-12-14-27(15-13-26)22-23-10-5-11-24-22/h5-11,16,19H,4,12-15H2,1-3H3,(H,25,28)/t19-/m0/s1.
What are the key properties of 4-ethoxy-N-[(2S)-3-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]benzamide?
4-ethoxy-N-[(2S)-3-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]benzamide has a molecular weight of 411.51 g/mol, XLogP of 1.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-[(2S)-3-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]benzamide is sourced from PubChem (CID 8023724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).