3-methylbutyl 2-[1-(2-naphthalen-2-yloxyacetyl)-3-oxopiperazin-2-yl]acetate

C23H28N2O5 — CID 17079709

IUPAC3-methylbutyl 2-[1-(2-naphthalen-2-yloxyacetyl)-3-oxopiperazin-2-yl]acetate
SMILESCC(C)CCOC(=O)CC1C(=O)NCCN1C(=O)COc1ccc2ccccc2c1
InChIInChI=1S/C23H28N2O5/c1-16(2)9-12-29-22(27)14-20-23(28)24-10-11-25(20)21(26)15-30-19-8-7-17-5-3-4-6-18(17)13-19/h3-8,13,16,20H,9-12,14-15H2,1-2H3,(H,24,28)
InChIKeyTWWIGQRDCKRBOO-UHFFFAOYSA-N
MW412.49 g/mol
LogP2.53
Rot. Bonds8

About 3-methylbutyl 2-[1-(2-naphthalen-2-yloxyacetyl)-3-oxopiperazin-2-yl]acetate

3-methylbutyl 2-[1-(2-naphthalen-2-yloxyacetyl)-3-oxopiperazin-2-yl]acetate (PubChem CID 17079709) has the molecular formula C23H28N2O5 and a molecular weight of 412.49 g/mol. Its IUPAC name is 3-methylbutyl 2-[1-(2-naphthalen-2-yloxyacetyl)-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Name3-methylbutyl 2-[1-(2-naphthalen-2-yloxyacetyl)-3-oxopiperazin-2-yl]acetate
PubChem CID17079709
Molecular FormulaC23H28N2O5
Molecular Weight412.49 g/mol
Exact Mass412.20
IUPAC Name3-methylbutyl 2-[1-(2-naphthalen-2-yloxyacetyl)-3-oxopiperazin-2-yl]acetate
SMILESCC(C)CCOC(=O)CC1C(=O)NCCN1C(=O)COc1ccc2ccccc2c1
InChIInChI=1S/C23H28N2O5/c1-16(2)9-12-29-22(27)14-20-23(28)24-10-11-25(20)21(26)15-30-19-8-7-17-5-3-4-6-18(17)13-19/h3-8,13,16,20H,9-12,14-15H2,1-2H3,(H,24,28)
InChIKeyTWWIGQRDCKRBOO-UHFFFAOYSA-N
XLogP2.53
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-methylbutyl 2-[1-(2-naphthalen-2-yloxyacetyl)-3-oxopiperazin-2-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methylbutyl 2-[1-[2-(4-bromophenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
CID 17079734
3-methylbutyl 2-[1-[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
CID 17189598
3-methylbutyl 2-[1-(2-butoxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 17079785
3-methylbutyl 2-[1-(2-cyclopentylacetyl)-3-oxopiperazin-2-yl]acetate
CID 54786079
benzyl 2-[(2R)-1-[2-(3,5-dimethylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
CID 40768017
ethyl 2-[1-[2-(4-tert-butylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
CID 4944950
2-phenoxyethyl 2-[1-[2-[4-(2-methylbutan-2-yl)phenoxy]acetyl]-3-oxopiperazin-2-yl]acetate
CID 17093272
butan-2-yl 2-[3-oxo-1-[2-(4-phenylphenoxy)acetyl]piperazin-2-yl]acetate
CID 17096909
butyl 2-[1-[2-[4-(3-methylbutoxy)anilino]acetyl]-3-oxopiperazin-2-yl]acetate
CID 54822008
3-methylbutyl 2-[1-(2,2-dimethylpropanoyl)-3-oxopiperazin-2-yl]acetate
CID 17079755
butyl 2-[1-[2-(4-bromo-2-propan-2-ylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
CID 17188961
3-methylbutyl 2-[1-(4-butan-2-yloxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 17141329

Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 2-[1-(2-naphthalen-2-yloxyacetyl)-3-oxopiperazin-2-yl]acetate?
The IUPAC name of 3-methylbutyl 2-[1-(2-naphthalen-2-yloxyacetyl)-3-oxopiperazin-2-yl]acetate (CID 17079709) is 3-methylbutyl 2-[1-(2-naphthalen-2-yloxyacetyl)-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for 3-methylbutyl 2-[1-(2-naphthalen-2-yloxyacetyl)-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for 3-methylbutyl 2-[1-(2-naphthalen-2-yloxyacetyl)-3-oxopiperazin-2-yl]acetate is CC(C)CCOC(=O)CC1C(=O)NCCN1C(=O)COc1ccc2ccccc2c1.
What is the InChIKey of 3-methylbutyl 2-[1-(2-naphthalen-2-yloxyacetyl)-3-oxopiperazin-2-yl]acetate?
The InChIKey is TWWIGQRDCKRBOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O5/c1-16(2)9-12-29-22(27)14-20-23(28)24-10-11-25(20)21(26)15-30-19-8-7-17-5-3-4-6-18(17)13-19/h3-8,13,16,20H,9-12,14-15H2,1-2H3,(H,24,28).
What are the key properties of 3-methylbutyl 2-[1-(2-naphthalen-2-yloxyacetyl)-3-oxopiperazin-2-yl]acetate?
3-methylbutyl 2-[1-(2-naphthalen-2-yloxyacetyl)-3-oxopiperazin-2-yl]acetate has a molecular weight of 412.49 g/mol, XLogP of 2.53, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 2-[1-(2-naphthalen-2-yloxyacetyl)-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 17079709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).