tert-butyl 6-[3-(2,7-dioxoazepan-3-yl)anilino]hexanoate

C22H32N2O4 — CID 175638791

IUPACtert-butyl 6-[3-(2,7-dioxoazepan-3-yl)anilino]hexanoate
SMILESCC(C)(C)OC(=O)CCCCCNc1cccc(C2CCCC(=O)NC2=O)c1
InChIInChI=1S/C22H32N2O4/c1-22(2,3)28-20(26)13-5-4-6-14-23-17-10-7-9-16(15-17)18-11-8-12-19(25)24-21(18)27/h7,9-10,15,18,23H,4-6,8,11-14H2,1-3H3,(H,24,25,27)
InChIKeyLYDZPZTVVXPIDS-UHFFFAOYSA-N
MW388.51 g/mol
LogP3.91
Rot. Bonds8

About tert-butyl 6-[3-(2,7-dioxoazepan-3-yl)anilino]hexanoate

tert-butyl 6-[3-(2,7-dioxoazepan-3-yl)anilino]hexanoate (PubChem CID 175638791) has the molecular formula C22H32N2O4 and a molecular weight of 388.51 g/mol. Its IUPAC name is tert-butyl 6-[3-(2,7-dioxoazepan-3-yl)anilino]hexanoate.

Molecular Properties

Compound Nametert-butyl 6-[3-(2,7-dioxoazepan-3-yl)anilino]hexanoate
PubChem CID175638791
Molecular FormulaC22H32N2O4
Molecular Weight388.51 g/mol
Exact Mass388.24
IUPAC Nametert-butyl 6-[3-(2,7-dioxoazepan-3-yl)anilino]hexanoate
SMILESCC(C)(C)OC(=O)CCCCCNc1cccc(C2CCCC(=O)NC2=O)c1
InChIInChI=1S/C22H32N2O4/c1-22(2,3)28-20(26)13-5-4-6-14-23-17-10-7-9-16(15-17)18-11-8-12-19(25)24-21(18)27/h7,9-10,15,18,23H,4-6,8,11-14H2,1-3H3,(H,24,25,27)
InChIKeyLYDZPZTVVXPIDS-UHFFFAOYSA-N
XLogP3.91
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 53.91
H-Bond Donors ≤ 52
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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Related Compounds

tert-butyl N-[5-[3-(2,6-dioxopiperidin-3-yl)anilino]pentyl]carbamate
CID 164540949
tert-butyl N-[4-[3-(2,6-dioxopiperidin-3-yl)anilino]butyl]carbamate
CID 164540922
N-[3-(2,6-dioxopiperidin-3-yl)phenyl]-N',N'-di(propan-2-yl)heptanediamide
CID 176689408
tert-butyl (3R,5S)-4-[2-[3-(2,6-dioxopiperidin-3-yl)anilino]-2-oxoethyl]-3,5-dimethylpiperazine-1-carboxylate
CID 166553640
tert-butyl 5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentanoate
CID 146410711
tert-butyl 6-[[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-5-yl]amino]hexanoate
CID 154675468
tert-butyl 6-[3-(2,6-dioxopiperidin-3-yl)phenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate;ethane
CID 170979336
tert-butyl 6-[[3-(2,6-dioxopiperidin-3-yl)-2-methyl-4-oxoquinazolin-5-yl]amino]hexanoate
CID 167386080
methyl 9-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]nonanoate
CID 163374317
tert-butyl 7-[[8-[(2,6-dioxopiperidin-3-yl)carbamoyl]quinolin-5-yl]amino]heptanoate
CID 163763783
tert-butyl 8-[3-(2,7-dioxoazepan-3-yl)-2-oxoimidazo[4,5-b]pyridin-1-yl]octanoate
CID 171843936
tert-butyl 3-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-1-yl]propanoate
CID 166947699

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[3-(2,7-dioxoazepan-3-yl)anilino]hexanoate?
The IUPAC name of tert-butyl 6-[3-(2,7-dioxoazepan-3-yl)anilino]hexanoate (CID 175638791) is tert-butyl 6-[3-(2,7-dioxoazepan-3-yl)anilino]hexanoate.
What is the SMILES notation for tert-butyl 6-[3-(2,7-dioxoazepan-3-yl)anilino]hexanoate?
The canonical SMILES for tert-butyl 6-[3-(2,7-dioxoazepan-3-yl)anilino]hexanoate is CC(C)(C)OC(=O)CCCCCNc1cccc(C2CCCC(=O)NC2=O)c1.
What is the InChIKey of tert-butyl 6-[3-(2,7-dioxoazepan-3-yl)anilino]hexanoate?
The InChIKey is LYDZPZTVVXPIDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O4/c1-22(2,3)28-20(26)13-5-4-6-14-23-17-10-7-9-16(15-17)18-11-8-12-19(25)24-21(18)27/h7,9-10,15,18,23H,4-6,8,11-14H2,1-3H3,(H,24,25,27).
What are the key properties of tert-butyl 6-[3-(2,7-dioxoazepan-3-yl)anilino]hexanoate?
tert-butyl 6-[3-(2,7-dioxoazepan-3-yl)anilino]hexanoate has a molecular weight of 388.51 g/mol, XLogP of 3.91, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[3-(2,7-dioxoazepan-3-yl)anilino]hexanoate is sourced from PubChem (CID 175638791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).