3,3-dimethyl-1-[4-[2-(2-methyl-1,3-benzoxazol-6-yl)acetyl]piperazin-1-yl]butan-1-one

C20H27N3O3 — CID 110804061

IUPAC3,3-dimethyl-1-[4-[2-(2-methyl-1,3-benzoxazol-6-yl)acetyl]piperazin-1-yl]butan-1-one
SMILESCc1nc2ccc(CC(=O)N3CCN(C(=O)CC(C)(C)C)CC3)cc2o1
InChIInChI=1S/C20H27N3O3/c1-14-21-16-6-5-15(11-17(16)26-14)12-18(24)22-7-9-23(10-8-22)19(25)13-20(2,3)4/h5-6,11H,7-10,12-13H2,1-4H3
InChIKeyGUDVJCDGGRBBKD-UHFFFAOYSA-N
MW357.45 g/mol
LogP2.79
Rot. Bonds3

About 3,3-dimethyl-1-[4-[2-(2-methyl-1,3-benzoxazol-6-yl)acetyl]piperazin-1-yl]butan-1-one

3,3-dimethyl-1-[4-[2-(2-methyl-1,3-benzoxazol-6-yl)acetyl]piperazin-1-yl]butan-1-one (PubChem CID 110804061) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is 3,3-dimethyl-1-[4-[2-(2-methyl-1,3-benzoxazol-6-yl)acetyl]piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name3,3-dimethyl-1-[4-[2-(2-methyl-1,3-benzoxazol-6-yl)acetyl]piperazin-1-yl]butan-1-one
PubChem CID110804061
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Name3,3-dimethyl-1-[4-[2-(2-methyl-1,3-benzoxazol-6-yl)acetyl]piperazin-1-yl]butan-1-one
SMILESCc1nc2ccc(CC(=O)N3CCN(C(=O)CC(C)(C)C)CC3)cc2o1
InChIInChI=1S/C20H27N3O3/c1-14-21-16-6-5-15(11-17(16)26-14)12-18(24)22-7-9-23(10-8-22)19(25)13-20(2,3)4/h5-6,11H,7-10,12-13H2,1-4H3
InChIKeyGUDVJCDGGRBBKD-UHFFFAOYSA-N
XLogP2.79
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3,3-dimethyl-1-[4-[2-(2-methyl-1,3-benzoxazol-6-yl)acetyl]piperazin-1-yl]butan-1-one with MolForge

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Related Compounds

methyl 4-[4-[2-(2-methyl-1,3-benzoxazol-6-yl)acetyl]piperazin-1-yl]-4-oxobutanoate
CID 110801388
2-(2-methyl-1,3-benzoxazol-5-yl)-1-(4-methylpiperazin-1-yl)ethanone
CID 110773791
N,N-dimethyl-4-[2-(2-methyl-1,3-benzoxazol-5-yl)acetyl]piperazine-1-sulfonamide
CID 110805132
1,1,1-trifluoro-3-(2-methyl-1,3-benzoxazol-6-yl)propan-2-one
CID 167601007
2-(2-methyl-1,3-benzoxazol-5-yl)-1-[4-(pyridine-3-carbonyl)piperazin-1-yl]ethanone
CID 110803012
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-(2-methyl-1,3-benzoxazol-5-yl)ethanone
CID 110773832
N-cyclopentyl-4-[2-(2-methyl-1,3-benzoxazol-5-yl)acetyl]piperazine-1-carboxamide
CID 110813196
1-[4-[2-(3,4-dihydro-2H-thiochromen-6-yl)acetyl]piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 110804073
2-(2-methyl-1,3-benzoxazol-6-yl)-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 110772058
tert-butyl 4-(2-methyl-1,3-benzoxazol-6-yl)piperazine-1-carboxylate
CID 20785686
2,2-dimethyl-1-[4-[2-(2-methyl-3H-benzimidazol-5-yl)acetyl]piperazin-1-yl]propan-1-one
CID 110801573
N-methyl-N-[(2-methyl-1,3-benzoxazol-6-yl)methyl]acetamide
CID 115191188

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[4-[2-(2-methyl-1,3-benzoxazol-6-yl)acetyl]piperazin-1-yl]butan-1-one?
The IUPAC name of 3,3-dimethyl-1-[4-[2-(2-methyl-1,3-benzoxazol-6-yl)acetyl]piperazin-1-yl]butan-1-one (CID 110804061) is 3,3-dimethyl-1-[4-[2-(2-methyl-1,3-benzoxazol-6-yl)acetyl]piperazin-1-yl]butan-1-one.
What is the SMILES notation for 3,3-dimethyl-1-[4-[2-(2-methyl-1,3-benzoxazol-6-yl)acetyl]piperazin-1-yl]butan-1-one?
The canonical SMILES for 3,3-dimethyl-1-[4-[2-(2-methyl-1,3-benzoxazol-6-yl)acetyl]piperazin-1-yl]butan-1-one is Cc1nc2ccc(CC(=O)N3CCN(C(=O)CC(C)(C)C)CC3)cc2o1.
What is the InChIKey of 3,3-dimethyl-1-[4-[2-(2-methyl-1,3-benzoxazol-6-yl)acetyl]piperazin-1-yl]butan-1-one?
The InChIKey is GUDVJCDGGRBBKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-14-21-16-6-5-15(11-17(16)26-14)12-18(24)22-7-9-23(10-8-22)19(25)13-20(2,3)4/h5-6,11H,7-10,12-13H2,1-4H3.
What are the key properties of 3,3-dimethyl-1-[4-[2-(2-methyl-1,3-benzoxazol-6-yl)acetyl]piperazin-1-yl]butan-1-one?
3,3-dimethyl-1-[4-[2-(2-methyl-1,3-benzoxazol-6-yl)acetyl]piperazin-1-yl]butan-1-one has a molecular weight of 357.45 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-[4-[2-(2-methyl-1,3-benzoxazol-6-yl)acetyl]piperazin-1-yl]butan-1-one is sourced from PubChem (CID 110804061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).