tert-butyl 4-[4-[1,2-dihydroxy-4-(methylamino)butyl]phenyl]piperazine-1-carboxylate

C20H33N3O4 — CID 171891387

IUPACtert-butyl 4-[4-[1,2-dihydroxy-4-(methylamino)butyl]phenyl]piperazine-1-carboxylate
SMILESCNCCC(O)C(O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C20H33N3O4/c1-20(2,3)27-19(26)23-13-11-22(12-14-23)16-7-5-15(6-8-16)18(25)17(24)9-10-21-4/h5-8,17-18,21,24-25H,9-14H2,1-4H3
InChIKeyXNCNQINMBMYXAA-UHFFFAOYSA-N
MW379.50 g/mol
LogP1.75
Rot. Bonds6

About tert-butyl 4-[4-[1,2-dihydroxy-4-(methylamino)butyl]phenyl]piperazine-1-carboxylate

tert-butyl 4-[4-[1,2-dihydroxy-4-(methylamino)butyl]phenyl]piperazine-1-carboxylate (PubChem CID 171891387) has the molecular formula C20H33N3O4 and a molecular weight of 379.50 g/mol. Its IUPAC name is tert-butyl 4-[4-[1,2-dihydroxy-4-(methylamino)butyl]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[1,2-dihydroxy-4-(methylamino)butyl]phenyl]piperazine-1-carboxylate
PubChem CID171891387
Molecular FormulaC20H33N3O4
Molecular Weight379.50 g/mol
Exact Mass379.25
IUPAC Nametert-butyl 4-[4-[1,2-dihydroxy-4-(methylamino)butyl]phenyl]piperazine-1-carboxylate
SMILESCNCCC(O)C(O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C20H33N3O4/c1-20(2,3)27-19(26)23-13-11-22(12-14-23)16-7-5-15(6-8-16)18(25)17(24)9-10-21-4/h5-8,17-18,21,24-25H,9-14H2,1-4H3
InChIKeyXNCNQINMBMYXAA-UHFFFAOYSA-N
XLogP1.75
TPSA85.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[4-(3-amino-1,2-dihydroxypropyl)phenyl]piperazine-1-carboxylate
CID 170829181
tert-butyl N-[2,3-dihydroxy-3-(4-pyrrolidin-1-ylphenyl)propyl]carbamate
CID 170833378
tert-butyl 4-[4-(2-amino-1-hydroxyethyl)phenyl]-1,4-diazepane-1-carboxylate
CID 83971954
tert-butyl 4-[4-[(4-propan-2-ylphenyl)carbamoylamino]phenyl]piperazine-1-carboxylate
CID 69450157
tert-butyl 4-(4-methylphenyl)piperazine-1-carboxylate;methane
CID 167653835
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;ethane
CID 156798550
tert-butyl 4-[4-[(4-butan-2-ylphenyl)carbamoylamino]phenyl]piperazine-1-carboxylate
CID 69451467
tritert-butyl 10-(4-methylsulfanylphenyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
CID 102191974
tert-butyl 4-(4-acetylphenyl)piperazine-1-carboxylate
CID 21136190
tert-butyl 4-[4-(2,2,2-trifluoroethoxy)phenyl]piperazine-1-carboxylate
CID 68847847
tert-butyl 4-(4-prop-2-ynoxyphenyl)piperazine-1-carboxylate
CID 118525539
tert-butyl 4-(4-carbonochloridoylphenyl)piperazine-1-carboxylate
CID 57439881

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[1,2-dihydroxy-4-(methylamino)butyl]phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[1,2-dihydroxy-4-(methylamino)butyl]phenyl]piperazine-1-carboxylate (CID 171891387) is tert-butyl 4-[4-[1,2-dihydroxy-4-(methylamino)butyl]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[1,2-dihydroxy-4-(methylamino)butyl]phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[1,2-dihydroxy-4-(methylamino)butyl]phenyl]piperazine-1-carboxylate is CNCCC(O)C(O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl 4-[4-[1,2-dihydroxy-4-(methylamino)butyl]phenyl]piperazine-1-carboxylate?
The InChIKey is XNCNQINMBMYXAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O4/c1-20(2,3)27-19(26)23-13-11-22(12-14-23)16-7-5-15(6-8-16)18(25)17(24)9-10-21-4/h5-8,17-18,21,24-25H,9-14H2,1-4H3.
What are the key properties of tert-butyl 4-[4-[1,2-dihydroxy-4-(methylamino)butyl]phenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[1,2-dihydroxy-4-(methylamino)butyl]phenyl]piperazine-1-carboxylate has a molecular weight of 379.50 g/mol, XLogP of 1.75, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[1,2-dihydroxy-4-(methylamino)butyl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 171891387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).