tert-butyl N-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-oxobutyl]-N-methylcarbamate

C22H35N3O3 — CID 60596264

IUPACtert-butyl N-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-oxobutyl]-N-methylcarbamate
SMILESCc1cccc(N2CCN(C(=O)CCCN(C)C(=O)OC(C)(C)C)CC2)c1C
InChIInChI=1S/C22H35N3O3/c1-17-9-7-10-19(18(17)2)24-13-15-25(16-14-24)20(26)11-8-12-23(6)21(27)28-22(3,4)5/h7,9-10H,8,11-16H2,1-6H3
InChIKeyIKMKWEHSLRCYQL-UHFFFAOYSA-N
MW389.54 g/mol
LogP3.60
Rot. Bonds5

About tert-butyl N-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-oxobutyl]-N-methylcarbamate

tert-butyl N-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-oxobutyl]-N-methylcarbamate (PubChem CID 60596264) has the molecular formula C22H35N3O3 and a molecular weight of 389.54 g/mol. Its IUPAC name is tert-butyl N-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-oxobutyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-oxobutyl]-N-methylcarbamate
PubChem CID60596264
Molecular FormulaC22H35N3O3
Molecular Weight389.54 g/mol
Exact Mass389.27
IUPAC Nametert-butyl N-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-oxobutyl]-N-methylcarbamate
SMILESCc1cccc(N2CCN(C(=O)CCCN(C)C(=O)OC(C)(C)C)CC2)c1C
InChIInChI=1S/C22H35N3O3/c1-17-9-7-10-19(18(17)2)24-13-15-25(16-14-24)20(26)11-8-12-23(6)21(27)28-22(3,4)5/h7,9-10H,8,11-16H2,1-6H3
InChIKeyIKMKWEHSLRCYQL-UHFFFAOYSA-N
XLogP3.60
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]pentan-1-one
CID 67721117
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-phenoxybutan-1-one
CID 2164014
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 3283433
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]butane-1,3-dione
CID 18073226
1-(4-acetylpiperazin-1-yl)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propane-1,3-dione
CID 108944891
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-(3-methylphenoxy)butan-1-one
CID 112791503
N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-N-propylacetamide
CID 113114978
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(4-methoxyphenoxy)propan-1-one
CID 2509747
[5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-oxopentyl]urea
CID 9271204
2-(tert-butylamino)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone
CID 109004217
N-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-oxobutyl]-N-(2-fluorophenyl)methanesulfonamide
CID 100684931
2-(4-acetylpiperazin-1-yl)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone
CID 108996074

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-oxobutyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-oxobutyl]-N-methylcarbamate (CID 60596264) is tert-butyl N-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-oxobutyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-oxobutyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-oxobutyl]-N-methylcarbamate is Cc1cccc(N2CCN(C(=O)CCCN(C)C(=O)OC(C)(C)C)CC2)c1C.
What is the InChIKey of tert-butyl N-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-oxobutyl]-N-methylcarbamate?
The InChIKey is IKMKWEHSLRCYQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O3/c1-17-9-7-10-19(18(17)2)24-13-15-25(16-14-24)20(26)11-8-12-23(6)21(27)28-22(3,4)5/h7,9-10H,8,11-16H2,1-6H3.
What are the key properties of tert-butyl N-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-oxobutyl]-N-methylcarbamate?
tert-butyl N-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-oxobutyl]-N-methylcarbamate has a molecular weight of 389.54 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-oxobutyl]-N-methylcarbamate is sourced from PubChem (CID 60596264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).