tert-butyl N-[5-[3-(2,6-dioxopiperidin-3-yl)anilino]pentyl]carbamate

C21H31N3O4 — CID 164540949

IUPACtert-butyl N-[5-[3-(2,6-dioxopiperidin-3-yl)anilino]pentyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCCNc1cccc(C2CCC(=O)NC2=O)c1
InChIInChI=1S/C21H31N3O4/c1-21(2,3)28-20(27)23-13-6-4-5-12-22-16-9-7-8-15(14-16)17-10-11-18(25)24-19(17)26/h7-9,14,17,22H,4-6,10-13H2,1-3H3,(H,23,27)(H,24,25,26)
InChIKeyVQLPVPCZZSBXJS-UHFFFAOYSA-N
MW389.50 g/mol
LogP3.31
Rot. Bonds8

About tert-butyl N-[5-[3-(2,6-dioxopiperidin-3-yl)anilino]pentyl]carbamate

tert-butyl N-[5-[3-(2,6-dioxopiperidin-3-yl)anilino]pentyl]carbamate (PubChem CID 164540949) has the molecular formula C21H31N3O4 and a molecular weight of 389.50 g/mol. Its IUPAC name is tert-butyl N-[5-[3-(2,6-dioxopiperidin-3-yl)anilino]pentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[3-(2,6-dioxopiperidin-3-yl)anilino]pentyl]carbamate
PubChem CID164540949
Molecular FormulaC21H31N3O4
Molecular Weight389.50 g/mol
Exact Mass389.23
IUPAC Nametert-butyl N-[5-[3-(2,6-dioxopiperidin-3-yl)anilino]pentyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCCNc1cccc(C2CCC(=O)NC2=O)c1
InChIInChI=1S/C21H31N3O4/c1-21(2,3)28-20(27)23-13-6-4-5-12-22-16-9-7-8-15(14-16)17-10-11-18(25)24-19(17)26/h7-9,14,17,22H,4-6,10-13H2,1-3H3,(H,23,27)(H,24,25,26)
InChIKeyVQLPVPCZZSBXJS-UHFFFAOYSA-N
XLogP3.31
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[3-(2,6-dioxopiperidin-3-yl)anilino]pentyl]carbamate?
The IUPAC name of tert-butyl N-[5-[3-(2,6-dioxopiperidin-3-yl)anilino]pentyl]carbamate (CID 164540949) is tert-butyl N-[5-[3-(2,6-dioxopiperidin-3-yl)anilino]pentyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[3-(2,6-dioxopiperidin-3-yl)anilino]pentyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[3-(2,6-dioxopiperidin-3-yl)anilino]pentyl]carbamate is CC(C)(C)OC(=O)NCCCCCNc1cccc(C2CCC(=O)NC2=O)c1.
What is the InChIKey of tert-butyl N-[5-[3-(2,6-dioxopiperidin-3-yl)anilino]pentyl]carbamate?
The InChIKey is VQLPVPCZZSBXJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O4/c1-21(2,3)28-20(27)23-13-6-4-5-12-22-16-9-7-8-15(14-16)17-10-11-18(25)24-19(17)26/h7-9,14,17,22H,4-6,10-13H2,1-3H3,(H,23,27)(H,24,25,26).
What are the key properties of tert-butyl N-[5-[3-(2,6-dioxopiperidin-3-yl)anilino]pentyl]carbamate?
tert-butyl N-[5-[3-(2,6-dioxopiperidin-3-yl)anilino]pentyl]carbamate has a molecular weight of 389.50 g/mol, XLogP of 3.31, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[3-(2,6-dioxopiperidin-3-yl)anilino]pentyl]carbamate is sourced from PubChem (CID 164540949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).