5-(tert-butylamino)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]azepan-2-one

C18H25ClN2O3 — CID 56856279

IUPAC5-(tert-butylamino)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]azepan-2-one
SMILESCC(C)(C)NC1CCC(=O)N(Cc2cc3c(cc2Cl)OCO3)CC1
InChIInChI=1S/C18H25ClN2O3/c1-18(2,3)20-13-4-5-17(22)21(7-6-13)10-12-8-15-16(9-14(12)19)24-11-23-15/h8-9,13,20H,4-7,10-11H2,1-3H3
InChIKeyLCNJIQVISFAVKR-UHFFFAOYSA-N
MW352.86 g/mol
LogP3.34
Rot. Bonds3

About 5-(tert-butylamino)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]azepan-2-one

5-(tert-butylamino)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]azepan-2-one (PubChem CID 56856279) has the molecular formula C18H25ClN2O3 and a molecular weight of 352.86 g/mol. Its IUPAC name is 5-(tert-butylamino)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]azepan-2-one.

Molecular Properties

Compound Name5-(tert-butylamino)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]azepan-2-one
PubChem CID56856279
Molecular FormulaC18H25ClN2O3
Molecular Weight352.86 g/mol
Exact Mass352.16
IUPAC Name5-(tert-butylamino)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]azepan-2-one
SMILESCC(C)(C)NC1CCC(=O)N(Cc2cc3c(cc2Cl)OCO3)CC1
InChIInChI=1S/C18H25ClN2O3/c1-18(2,3)20-13-4-5-17(22)21(7-6-13)10-12-8-15-16(9-14(12)19)24-11-23-15/h8-9,13,20H,4-7,10-11H2,1-3H3
InChIKeyLCNJIQVISFAVKR-UHFFFAOYSA-N
XLogP3.34
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.86
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(tert-butylamino)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]azepan-2-one?
The IUPAC name of 5-(tert-butylamino)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]azepan-2-one (CID 56856279) is 5-(tert-butylamino)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]azepan-2-one.
What is the SMILES notation for 5-(tert-butylamino)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]azepan-2-one?
The canonical SMILES for 5-(tert-butylamino)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]azepan-2-one is CC(C)(C)NC1CCC(=O)N(Cc2cc3c(cc2Cl)OCO3)CC1.
What is the InChIKey of 5-(tert-butylamino)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]azepan-2-one?
The InChIKey is LCNJIQVISFAVKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN2O3/c1-18(2,3)20-13-4-5-17(22)21(7-6-13)10-12-8-15-16(9-14(12)19)24-11-23-15/h8-9,13,20H,4-7,10-11H2,1-3H3.
What are the key properties of 5-(tert-butylamino)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]azepan-2-one?
5-(tert-butylamino)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]azepan-2-one has a molecular weight of 352.86 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(tert-butylamino)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]azepan-2-one is sourced from PubChem (CID 56856279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).