2-(4-tert-butylphenyl)-N-[2-(4-cyclopropylpiperazin-1-yl)-2-oxoethyl]-2-oxoacetamide

C21H29N3O3 — CID 113097989

IUPAC2-(4-tert-butylphenyl)-N-[2-(4-cyclopropylpiperazin-1-yl)-2-oxoethyl]-2-oxoacetamide
SMILESCC(C)(C)c1ccc(C(=O)C(=O)NCC(=O)N2CCN(C3CC3)CC2)cc1
InChIInChI=1S/C21H29N3O3/c1-21(2,3)16-6-4-15(5-7-16)19(26)20(27)22-14-18(25)24-12-10-23(11-13-24)17-8-9-17/h4-7,17H,8-14H2,1-3H3,(H,22,27)
InChIKeyKLIDDAMUEXUCBM-UHFFFAOYSA-N
MW371.48 g/mol
LogP1.59
Rot. Bonds5

About 2-(4-tert-butylphenyl)-N-[2-(4-cyclopropylpiperazin-1-yl)-2-oxoethyl]-2-oxoacetamide

2-(4-tert-butylphenyl)-N-[2-(4-cyclopropylpiperazin-1-yl)-2-oxoethyl]-2-oxoacetamide (PubChem CID 113097989) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-N-[2-(4-cyclopropylpiperazin-1-yl)-2-oxoethyl]-2-oxoacetamide.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-N-[2-(4-cyclopropylpiperazin-1-yl)-2-oxoethyl]-2-oxoacetamide
PubChem CID113097989
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC Name2-(4-tert-butylphenyl)-N-[2-(4-cyclopropylpiperazin-1-yl)-2-oxoethyl]-2-oxoacetamide
SMILESCC(C)(C)c1ccc(C(=O)C(=O)NCC(=O)N2CCN(C3CC3)CC2)cc1
InChIInChI=1S/C21H29N3O3/c1-21(2,3)16-6-4-15(5-7-16)19(26)20(27)22-14-18(25)24-12-10-23(11-13-24)17-8-9-17/h4-7,17H,8-14H2,1-3H3,(H,22,27)
InChIKeyKLIDDAMUEXUCBM-UHFFFAOYSA-N
XLogP1.59
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-N-[2-(4-cyclopropylpiperazin-1-yl)-2-oxoethyl]-2-oxoacetamide?
The IUPAC name of 2-(4-tert-butylphenyl)-N-[2-(4-cyclopropylpiperazin-1-yl)-2-oxoethyl]-2-oxoacetamide (CID 113097989) is 2-(4-tert-butylphenyl)-N-[2-(4-cyclopropylpiperazin-1-yl)-2-oxoethyl]-2-oxoacetamide.
What is the SMILES notation for 2-(4-tert-butylphenyl)-N-[2-(4-cyclopropylpiperazin-1-yl)-2-oxoethyl]-2-oxoacetamide?
The canonical SMILES for 2-(4-tert-butylphenyl)-N-[2-(4-cyclopropylpiperazin-1-yl)-2-oxoethyl]-2-oxoacetamide is CC(C)(C)c1ccc(C(=O)C(=O)NCC(=O)N2CCN(C3CC3)CC2)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)-N-[2-(4-cyclopropylpiperazin-1-yl)-2-oxoethyl]-2-oxoacetamide?
The InChIKey is KLIDDAMUEXUCBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3/c1-21(2,3)16-6-4-15(5-7-16)19(26)20(27)22-14-18(25)24-12-10-23(11-13-24)17-8-9-17/h4-7,17H,8-14H2,1-3H3,(H,22,27).
What are the key properties of 2-(4-tert-butylphenyl)-N-[2-(4-cyclopropylpiperazin-1-yl)-2-oxoethyl]-2-oxoacetamide?
2-(4-tert-butylphenyl)-N-[2-(4-cyclopropylpiperazin-1-yl)-2-oxoethyl]-2-oxoacetamide has a molecular weight of 371.48 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-N-[2-(4-cyclopropylpiperazin-1-yl)-2-oxoethyl]-2-oxoacetamide is sourced from PubChem (CID 113097989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).