2-(ditert-butylamino)ethyl 2-(4-methylpiperazin-1-yl)acetate

C17H35N3O2 — CID 176648451

IUPAC2-(ditert-butylamino)ethyl 2-(4-methylpiperazin-1-yl)acetate
SMILESCN1CCN(CC(=O)OCCN(C(C)(C)C)C(C)(C)C)CC1
InChIInChI=1S/C17H35N3O2/c1-16(2,3)20(17(4,5)6)12-13-22-15(21)14-19-10-8-18(7)9-11-19/h8-14H2,1-7H3
InChIKeyLWSCFKHHBKDMRJ-UHFFFAOYSA-N
MW313.49 g/mol
LogP1.68
Rot. Bonds5

About 2-(ditert-butylamino)ethyl 2-(4-methylpiperazin-1-yl)acetate

2-(ditert-butylamino)ethyl 2-(4-methylpiperazin-1-yl)acetate (PubChem CID 176648451) has the molecular formula C17H35N3O2 and a molecular weight of 313.49 g/mol. Its IUPAC name is 2-(ditert-butylamino)ethyl 2-(4-methylpiperazin-1-yl)acetate.

Molecular Properties

Compound Name2-(ditert-butylamino)ethyl 2-(4-methylpiperazin-1-yl)acetate
PubChem CID176648451
Molecular FormulaC17H35N3O2
Molecular Weight313.49 g/mol
Exact Mass313.27
IUPAC Name2-(ditert-butylamino)ethyl 2-(4-methylpiperazin-1-yl)acetate
SMILESCN1CCN(CC(=O)OCCN(C(C)(C)C)C(C)(C)C)CC1
InChIInChI=1S/C17H35N3O2/c1-16(2,3)20(17(4,5)6)12-13-22-15(21)14-19-10-8-18(7)9-11-19/h8-14H2,1-7H3
InChIKeyLWSCFKHHBKDMRJ-UHFFFAOYSA-N
XLogP1.68
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.49
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(dimethylamino)ethyl 2-[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]acetate
CID 58136141
[(Z)-octadec-9-enyl] 2-(4-methylpiperazin-1-yl)acetate
CID 10076460
3-(4-methylpiperazin-1-yl)propyl propanoate
CID 70867774
2-[2-[3-(4-methylpiperazin-1-yl)propanoyloxy]ethoxy]ethyl 3-(4-methylpiperazin-1-yl)propanoate
CID 59193459
1-O-methyl 4-O-[2-(4-methylpiperazin-1-yl)ethyl] butanedioate
CID 166761469
tert-butyl 2-[4-[2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 54672343
3-(dimethylamino)propyl 2-[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]acetate
CID 58135977
sodium;ethyl 2-[4,7,10-tris(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;iodide
CID 23722784
(2-oxopyrrolidin-1-yl) 2-(4-methylpiperazin-1-yl)acetate
CID 86058728
bis(N-(2-aminoethyl)-2-(4-methylpiperazin-1-yl)acetamide);methane
CID 157343011
tert-butyl 2-[4-(2-aminoethyl)piperazin-1-yl]acetate
CID 113366617
tert-butyl 2-[4-(2-aminoethyl)-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 24944493

Frequently Asked Questions

What is the IUPAC name of 2-(ditert-butylamino)ethyl 2-(4-methylpiperazin-1-yl)acetate?
The IUPAC name of 2-(ditert-butylamino)ethyl 2-(4-methylpiperazin-1-yl)acetate (CID 176648451) is 2-(ditert-butylamino)ethyl 2-(4-methylpiperazin-1-yl)acetate.
What is the SMILES notation for 2-(ditert-butylamino)ethyl 2-(4-methylpiperazin-1-yl)acetate?
The canonical SMILES for 2-(ditert-butylamino)ethyl 2-(4-methylpiperazin-1-yl)acetate is CN1CCN(CC(=O)OCCN(C(C)(C)C)C(C)(C)C)CC1.
What is the InChIKey of 2-(ditert-butylamino)ethyl 2-(4-methylpiperazin-1-yl)acetate?
The InChIKey is LWSCFKHHBKDMRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35N3O2/c1-16(2,3)20(17(4,5)6)12-13-22-15(21)14-19-10-8-18(7)9-11-19/h8-14H2,1-7H3.
What are the key properties of 2-(ditert-butylamino)ethyl 2-(4-methylpiperazin-1-yl)acetate?
2-(ditert-butylamino)ethyl 2-(4-methylpiperazin-1-yl)acetate has a molecular weight of 313.49 g/mol, XLogP of 1.68, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ditert-butylamino)ethyl 2-(4-methylpiperazin-1-yl)acetate is sourced from PubChem (CID 176648451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).