tert-butyl 3-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperazin-1-yl]propanoate

C22H32N4O4 — CID 170770822

IUPACtert-butyl 3-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperazin-1-yl]propanoate
SMILESCC(C)(C)OC(=O)CCN1CCN(c2ccc(NC3CCC(=O)NC3=O)cc2)CC1
InChIInChI=1S/C22H32N4O4/c1-22(2,3)30-20(28)10-11-25-12-14-26(15-13-25)17-6-4-16(5-7-17)23-18-8-9-19(27)24-21(18)29/h4-7,18,23H,8-15H2,1-3H3,(H,24,27,29)
InChIKeyJJVJFOWNEGVUGE-UHFFFAOYSA-N
MW416.52 g/mol
LogP1.76
Rot. Bonds6

About tert-butyl 3-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperazin-1-yl]propanoate

tert-butyl 3-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperazin-1-yl]propanoate (PubChem CID 170770822) has the molecular formula C22H32N4O4 and a molecular weight of 416.52 g/mol. Its IUPAC name is tert-butyl 3-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperazin-1-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperazin-1-yl]propanoate
PubChem CID170770822
Molecular FormulaC22H32N4O4
Molecular Weight416.52 g/mol
Exact Mass416.24
IUPAC Nametert-butyl 3-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperazin-1-yl]propanoate
SMILESCC(C)(C)OC(=O)CCN1CCN(c2ccc(NC3CCC(=O)NC3=O)cc2)CC1
InChIInChI=1S/C22H32N4O4/c1-22(2,3)30-20(28)10-11-25-12-14-26(15-13-25)17-6-4-16(5-7-17)23-18-8-9-19(27)24-21(18)29/h4-7,18,23H,8-15H2,1-3H3,(H,24,27,29)
InChIKeyJJVJFOWNEGVUGE-UHFFFAOYSA-N
XLogP1.76
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperazin-1-yl]propanoate?
The IUPAC name of tert-butyl 3-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperazin-1-yl]propanoate (CID 170770822) is tert-butyl 3-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperazin-1-yl]propanoate.
What is the SMILES notation for tert-butyl 3-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperazin-1-yl]propanoate?
The canonical SMILES for tert-butyl 3-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperazin-1-yl]propanoate is CC(C)(C)OC(=O)CCN1CCN(c2ccc(NC3CCC(=O)NC3=O)cc2)CC1.
What is the InChIKey of tert-butyl 3-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperazin-1-yl]propanoate?
The InChIKey is JJVJFOWNEGVUGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O4/c1-22(2,3)30-20(28)10-11-25-12-14-26(15-13-25)17-6-4-16(5-7-17)23-18-8-9-19(27)24-21(18)29/h4-7,18,23H,8-15H2,1-3H3,(H,24,27,29).
What are the key properties of tert-butyl 3-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperazin-1-yl]propanoate?
tert-butyl 3-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperazin-1-yl]propanoate has a molecular weight of 416.52 g/mol, XLogP of 1.76, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperazin-1-yl]propanoate is sourced from PubChem (CID 170770822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).