tert-butyl 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-1,4-diazepane-1-carboxylate

C20H29N3O5 — CID 171327727

IUPACtert-butyl 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(CC(=O)Nc2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C20H29N3O5/c1-20(2,3)28-19(25)23-8-4-7-22(9-10-23)14-18(24)21-15-5-6-16-17(13-15)27-12-11-26-16/h5-6,13H,4,7-12,14H2,1-3H3,(H,21,24)
InChIKeyOCTOQFXFLBTWEV-UHFFFAOYSA-N
MW391.47 g/mol
LogP2.34
Rot. Bonds3

About tert-butyl 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-1,4-diazepane-1-carboxylate

tert-butyl 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-1,4-diazepane-1-carboxylate (PubChem CID 171327727) has the molecular formula C20H29N3O5 and a molecular weight of 391.47 g/mol. Its IUPAC name is tert-butyl 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-1,4-diazepane-1-carboxylate
PubChem CID171327727
Molecular FormulaC20H29N3O5
Molecular Weight391.47 g/mol
Exact Mass391.21
IUPAC Nametert-butyl 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(CC(=O)Nc2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C20H29N3O5/c1-20(2,3)28-19(25)23-8-4-7-22(9-10-23)14-18(24)21-15-5-6-16-17(13-15)27-12-11-26-16/h5-6,13H,4,7-12,14H2,1-3H3,(H,21,24)
InChIKeyOCTOQFXFLBTWEV-UHFFFAOYSA-N
XLogP2.34
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-1,4-diazepane-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[2-(3-methylanilino)-2-oxoethyl]-1,4-diazepane-1-carboxylate
CID 171130205
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-piperidin-1-ylacetamide chloride
CID 21228925
tert-butyl 4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-1,4-diazepane-1-carboxylate
CID 171701509
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(2-methyl-2-phenylpropanoyl)piperazin-1-yl]acetamide
CID 36920208
2-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 30486272
tert-butyl 4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]piperazine-1-carboxylate
CID 34196458
2-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide
CID 37446575
2-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 172892684
tert-butyl 4-[2-(2-methoxyanilino)-2-oxoethyl]-1,4-diazepane-1-carboxylate
CID 166605682
N-benzyl-2-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]piperazin-1-yl]acetamide
CID 55494077
tert-butyl 4-[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl]piperazine-1-carboxylate
CID 34197048
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]acetamide
CID 15994622

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-1,4-diazepane-1-carboxylate (CID 171327727) is tert-butyl 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-1,4-diazepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCN(CC(=O)Nc2ccc3c(c2)OCCO3)CC1.
What is the InChIKey of tert-butyl 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-1,4-diazepane-1-carboxylate?
The InChIKey is OCTOQFXFLBTWEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O5/c1-20(2,3)28-19(25)23-8-4-7-22(9-10-23)14-18(24)21-15-5-6-16-17(13-15)27-12-11-26-16/h5-6,13H,4,7-12,14H2,1-3H3,(H,21,24).
What are the key properties of tert-butyl 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-1,4-diazepane-1-carboxylate?
tert-butyl 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-1,4-diazepane-1-carboxylate has a molecular weight of 391.47 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 171327727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).