2-amino-1-[4-(2-tert-butyl-1,3-dihydroisoindole-4-carbonyl)piperazin-1-yl]ethanone

C19H28N4O2 — CID 155138829

IUPAC2-amino-1-[4-(2-tert-butyl-1,3-dihydroisoindole-4-carbonyl)piperazin-1-yl]ethanone
SMILESCC(C)(C)N1Cc2cccc(C(=O)N3CCN(C(=O)CN)CC3)c2C1
InChIInChI=1S/C19H28N4O2/c1-19(2,3)23-12-14-5-4-6-15(16(14)13-23)18(25)22-9-7-21(8-10-22)17(24)11-20/h4-6H,7-13,20H2,1-3H3
InChIKeyOCEMIDUPSWQQAU-UHFFFAOYSA-N
MW344.46 g/mol
LogP1.04
Rot. Bonds2

About 2-amino-1-[4-(2-tert-butyl-1,3-dihydroisoindole-4-carbonyl)piperazin-1-yl]ethanone

2-amino-1-[4-(2-tert-butyl-1,3-dihydroisoindole-4-carbonyl)piperazin-1-yl]ethanone (PubChem CID 155138829) has the molecular formula C19H28N4O2 and a molecular weight of 344.46 g/mol. Its IUPAC name is 2-amino-1-[4-(2-tert-butyl-1,3-dihydroisoindole-4-carbonyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-amino-1-[4-(2-tert-butyl-1,3-dihydroisoindole-4-carbonyl)piperazin-1-yl]ethanone
PubChem CID155138829
Molecular FormulaC19H28N4O2
Molecular Weight344.46 g/mol
Exact Mass344.22
IUPAC Name2-amino-1-[4-(2-tert-butyl-1,3-dihydroisoindole-4-carbonyl)piperazin-1-yl]ethanone
SMILESCC(C)(C)N1Cc2cccc(C(=O)N3CCN(C(=O)CN)CC3)c2C1
InChIInChI=1S/C19H28N4O2/c1-19(2,3)23-12-14-5-4-6-15(16(14)13-23)18(25)22-9-7-21(8-10-22)17(24)11-20/h4-6H,7-13,20H2,1-3H3
InChIKeyOCEMIDUPSWQQAU-UHFFFAOYSA-N
XLogP1.04
TPSA69.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-1-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone;hydrochloride
CID 66953178
[2-[4-(3,4-dihydroxyphenyl)-2-methylbutan-2-yl]-1,3-dihydroisoindol-4-yl]-morpholin-4-ylmethanone
CID 123980132
[2-[1-(4-chlorophenyl)-3-methylpentan-3-yl]-1,3-dihydroisoindol-4-yl]-piperazin-1-ylmethanone
CID 167146753
prop-2-enyl 4-[2-[4-(4-hydroxy-3-methoxyphenyl)-2-methylbutan-2-yl]-1,3-dihydroisoindole-4-carbonyl]piperazine-1-carboxylate
CID 142475202
[2-[4-(4-hydroxy-3-methoxyphenyl)-2-methylbutan-2-yl]-1,3-dihydroisoindol-4-yl]-piperazin-1-ylmethanone;methane
CID 162193579
[4-(2-methyl-1,3-dihydroisoindole-4-carbonyl)piperazin-1-yl]-(1-methylpyrrolidin-2-yl)methanone
CID 163403262
2-amino-1-[4-(4-ethylbenzoyl)piperazin-1-yl]ethanone
CID 119292854
1-[4-[2-[3-ethyl-1-[4-hydroxy-3-(2-methylbutoxy)phenyl]pentan-3-yl]-1,3-dihydroisoindole-4-carbonyl]piperazin-1-yl]propan-1-one
CID 137448600
phenyl 4-[2-[4-(3-methoxy-4-methylphenyl)-2-methylbutan-2-yl]-1,3-dihydroisoindole-4-carbonyl]piperazine-1-carboxylate
CID 171588776
3-amino-1-(4-benzoylpiperazin-1-yl)-3-methylbutan-1-one
CID 64678812
[4-(1-amino-2-methylpropan-2-yl)piperazin-1-yl]-(2-fluoro-3-methylphenyl)methanone
CID 81479699
2-[2-(2-aminoacetyl)-3,4-dihydro-1H-isoquinolin-5-yl]acetic acid
CID 68878772

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[4-(2-tert-butyl-1,3-dihydroisoindole-4-carbonyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-amino-1-[4-(2-tert-butyl-1,3-dihydroisoindole-4-carbonyl)piperazin-1-yl]ethanone (CID 155138829) is 2-amino-1-[4-(2-tert-butyl-1,3-dihydroisoindole-4-carbonyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-amino-1-[4-(2-tert-butyl-1,3-dihydroisoindole-4-carbonyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-amino-1-[4-(2-tert-butyl-1,3-dihydroisoindole-4-carbonyl)piperazin-1-yl]ethanone is CC(C)(C)N1Cc2cccc(C(=O)N3CCN(C(=O)CN)CC3)c2C1.
What is the InChIKey of 2-amino-1-[4-(2-tert-butyl-1,3-dihydroisoindole-4-carbonyl)piperazin-1-yl]ethanone?
The InChIKey is OCEMIDUPSWQQAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O2/c1-19(2,3)23-12-14-5-4-6-15(16(14)13-23)18(25)22-9-7-21(8-10-22)17(24)11-20/h4-6H,7-13,20H2,1-3H3.
What are the key properties of 2-amino-1-[4-(2-tert-butyl-1,3-dihydroisoindole-4-carbonyl)piperazin-1-yl]ethanone?
2-amino-1-[4-(2-tert-butyl-1,3-dihydroisoindole-4-carbonyl)piperazin-1-yl]ethanone has a molecular weight of 344.46 g/mol, XLogP of 1.04, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[4-(2-tert-butyl-1,3-dihydroisoindole-4-carbonyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 155138829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).