tert-butyl N-[4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]amino]phenyl]carbamate

C24H27N5O5 — CID 156508005

IUPACtert-butyl N-[4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]amino]phenyl]carbamate
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(Nc3ccc(NC(=O)OC(C)(C)C)cc3)cc21
InChIInChI=1S/C24H27N5O5/c1-24(2,3)34-22(32)26-15-7-5-14(6-8-15)25-16-9-10-17-19(13-16)28(4)23(33)29(17)18-11-12-20(30)27-21(18)31/h5-10,13,18,25H,11-12H2,1-4H3,(H,26,32)(H,27,30,31)
InChIKeyNOBLCEGILWJUHZ-UHFFFAOYSA-N
MW465.51 g/mol
LogP3.41
Rot. Bonds4

About tert-butyl N-[4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]amino]phenyl]carbamate

tert-butyl N-[4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]amino]phenyl]carbamate (PubChem CID 156508005) has the molecular formula C24H27N5O5 and a molecular weight of 465.51 g/mol. Its IUPAC name is tert-butyl N-[4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]amino]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]amino]phenyl]carbamate
PubChem CID156508005
Molecular FormulaC24H27N5O5
Molecular Weight465.51 g/mol
Exact Mass465.20
IUPAC Nametert-butyl N-[4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]amino]phenyl]carbamate
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(Nc3ccc(NC(=O)OC(C)(C)C)cc3)cc21
InChIInChI=1S/C24H27N5O5/c1-24(2,3)34-22(32)26-15-7-5-14(6-8-15)25-16-9-10-17-19(13-16)28(4)23(33)29(17)18-11-12-20(30)27-21(18)31/h5-10,13,18,25H,11-12H2,1-4H3,(H,26,32)(H,27,30,31)
InChIKeyNOBLCEGILWJUHZ-UHFFFAOYSA-N
XLogP3.41
TPSA123.46 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]amino]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]amino]phenyl]carbamate (CID 156508005) is tert-butyl N-[4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]amino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]amino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]amino]phenyl]carbamate is Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(Nc3ccc(NC(=O)OC(C)(C)C)cc3)cc21.
What is the InChIKey of tert-butyl N-[4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]amino]phenyl]carbamate?
The InChIKey is NOBLCEGILWJUHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O5/c1-24(2,3)34-22(32)26-15-7-5-14(6-8-15)25-16-9-10-17-19(13-16)28(4)23(33)29(17)18-11-12-20(30)27-21(18)31/h5-10,13,18,25H,11-12H2,1-4H3,(H,26,32)(H,27,30,31).
What are the key properties of tert-butyl N-[4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]amino]phenyl]carbamate?
tert-butyl N-[4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]amino]phenyl]carbamate has a molecular weight of 465.51 g/mol, XLogP of 3.41, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]amino]phenyl]carbamate is sourced from PubChem (CID 156508005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).