tert-butyl 4-[2-(3-methoxypropoxy)phenyl]-2,2-dimethylpiperazine-1-carboxylate

C21H34N2O4 — CID 66645627

IUPACtert-butyl 4-[2-(3-methoxypropoxy)phenyl]-2,2-dimethylpiperazine-1-carboxylate
SMILESCOCCCOc1ccccc1N1CCN(C(=O)OC(C)(C)C)C(C)(C)C1
InChIInChI=1S/C21H34N2O4/c1-20(2,3)27-19(24)23-13-12-22(16-21(23,4)5)17-10-7-8-11-18(17)26-15-9-14-25-6/h7-8,10-11H,9,12-16H2,1-6H3
InChIKeyWAJXXLCQIJIXHJ-UHFFFAOYSA-N
MW378.51 g/mol
LogP3.94
Rot. Bonds6

About tert-butyl 4-[2-(3-methoxypropoxy)phenyl]-2,2-dimethylpiperazine-1-carboxylate

tert-butyl 4-[2-(3-methoxypropoxy)phenyl]-2,2-dimethylpiperazine-1-carboxylate (PubChem CID 66645627) has the molecular formula C21H34N2O4 and a molecular weight of 378.51 g/mol. Its IUPAC name is tert-butyl 4-[2-(3-methoxypropoxy)phenyl]-2,2-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(3-methoxypropoxy)phenyl]-2,2-dimethylpiperazine-1-carboxylate
PubChem CID66645627
Molecular FormulaC21H34N2O4
Molecular Weight378.51 g/mol
Exact Mass378.25
IUPAC Nametert-butyl 4-[2-(3-methoxypropoxy)phenyl]-2,2-dimethylpiperazine-1-carboxylate
SMILESCOCCCOc1ccccc1N1CCN(C(=O)OC(C)(C)C)C(C)(C)C1
InChIInChI=1S/C21H34N2O4/c1-20(2,3)27-19(24)23-13-12-22(16-21(23,4)5)17-10-7-8-11-18(17)26-15-9-14-25-6/h7-8,10-11H,9,12-16H2,1-6H3
InChIKeyWAJXXLCQIJIXHJ-UHFFFAOYSA-N
XLogP3.94
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[2-[2-(methanesulfonamido)-2-methylpropoxy]phenyl]piperazine-1-carboxylate
CID 18436785
tert-butyl 4-[4-(2-cyanopropan-2-yl)-2-pyridinyl]-2,2-dimethylpiperazine-1-carboxylate
CID 163389446
tert-butyl 4-(6-ethoxycarbonyl-3-methyl-2-pyridinyl)-2,2-dimethylpiperazine-1-carboxylate
CID 134296931
tert-butyl 4-(6-amino-5-fluoro-3-pyridinyl)-2,2-dimethylpiperazine-1-carboxylate
CID 168888348
1-[2-(3-methoxypropoxy)phenyl]-5,5-dimethylpiperazin-2-one
CID 66645735
tert-butyl 7-(6-amino-4-methoxy-3-pyridinyl)-4,7-diazaspiro[2.5]octane-4-carboxylate
CID 138674727
tert-butyl 4-(2-methoxyphenyl)-1,4-diazepane-1-carboxylate;1-(2-methoxyphenyl)-1,4-diazepane
CID 161383472
tert-butyl 4-[1-(2-methoxyethyl)-2-oxo-3-pyridinyl]piperazine-1-carboxylate
CID 178099214
tert-butyl 4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]piperidine-1-carboxylate
CID 9034002
2-amino-1-[4-[2-[2-(dimethylamino)ethoxy]phenyl]piperazin-1-yl]-2-methylpropan-1-one;trihydrochloride
CID 119903277
4-benzyl-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 123621487
1-(2-butoxyphenyl)pyrrolidine
CID 154391189

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(3-methoxypropoxy)phenyl]-2,2-dimethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(3-methoxypropoxy)phenyl]-2,2-dimethylpiperazine-1-carboxylate (CID 66645627) is tert-butyl 4-[2-(3-methoxypropoxy)phenyl]-2,2-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(3-methoxypropoxy)phenyl]-2,2-dimethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(3-methoxypropoxy)phenyl]-2,2-dimethylpiperazine-1-carboxylate is COCCCOc1ccccc1N1CCN(C(=O)OC(C)(C)C)C(C)(C)C1.
What is the InChIKey of tert-butyl 4-[2-(3-methoxypropoxy)phenyl]-2,2-dimethylpiperazine-1-carboxylate?
The InChIKey is WAJXXLCQIJIXHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O4/c1-20(2,3)27-19(24)23-13-12-22(16-21(23,4)5)17-10-7-8-11-18(17)26-15-9-14-25-6/h7-8,10-11H,9,12-16H2,1-6H3.
What are the key properties of tert-butyl 4-[2-(3-methoxypropoxy)phenyl]-2,2-dimethylpiperazine-1-carboxylate?
tert-butyl 4-[2-(3-methoxypropoxy)phenyl]-2,2-dimethylpiperazine-1-carboxylate has a molecular weight of 378.51 g/mol, XLogP of 3.94, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(3-methoxypropoxy)phenyl]-2,2-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 66645627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).