tert-butyl N-(azepan-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)carbamate

C20H31N3O4 — CID 91093950

IUPACtert-butyl N-(azepan-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)carbamate
SMILESCC(C)(C)OC(=O)N(NCc1ccc2c(c1)OCCO2)N1CCCCCC1
InChIInChI=1S/C20H31N3O4/c1-20(2,3)27-19(24)23(22-10-6-4-5-7-11-22)21-15-16-8-9-17-18(14-16)26-13-12-25-17/h8-9,14,21H,4-7,10-13,15H2,1-3H3
InChIKeyCMNQXZLAYGCZOQ-UHFFFAOYSA-N
MW377.49 g/mol
LogP3.49
Rot. Bonds4

About tert-butyl N-(azepan-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)carbamate

tert-butyl N-(azepan-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)carbamate (PubChem CID 91093950) has the molecular formula C20H31N3O4 and a molecular weight of 377.49 g/mol. Its IUPAC name is tert-butyl N-(azepan-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)carbamate.

Molecular Properties

Compound Nametert-butyl N-(azepan-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)carbamate
PubChem CID91093950
Molecular FormulaC20H31N3O4
Molecular Weight377.49 g/mol
Exact Mass377.23
IUPAC Nametert-butyl N-(azepan-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)carbamate
SMILESCC(C)(C)OC(=O)N(NCc1ccc2c(c1)OCCO2)N1CCCCCC1
InChIInChI=1S/C20H31N3O4/c1-20(2,3)27-19(24)23(22-10-6-4-5-7-11-22)21-15-16-8-9-17-18(14-16)26-13-12-25-17/h8-9,14,21H,4-7,10-13,15H2,1-3H3
InChIKeyCMNQXZLAYGCZOQ-UHFFFAOYSA-N
XLogP3.49
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-pyrrolidin-1-ylcarbamic acid
CID 21104601
tert-butyl N-(1-acetylpyrrolidine-2-carbonyl)-N-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)propyl]carbamate
CID 5177796
tert-butyl N-[5-[(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)methyl]-3,6-dihydro-2H-pyridin-1-yl]carbamate
CID 21104706
tert-butyl N-(1-acetylpiperidin-4-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)carbamate;1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethanone
CID 158666069
tert-butyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)azepane-1-carboxylate
CID 58603126
methyl (2S)-3-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 12048084
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-methylpropan-2-yl)oxy]methanamine
CID 82719777
2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-methylpropanoic acid
CID 115127938
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)ethanamine
CID 3710308
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[[2-(piperidin-1-ylmethyl)phenyl]methyl]urea
CID 30304866
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)-N-methylacetamide
CID 60869546
2-(azocan-1-yl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)acetamide
CID 91829779

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(azepan-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)carbamate?
The IUPAC name of tert-butyl N-(azepan-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)carbamate (CID 91093950) is tert-butyl N-(azepan-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)carbamate.
What is the SMILES notation for tert-butyl N-(azepan-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)carbamate?
The canonical SMILES for tert-butyl N-(azepan-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)carbamate is CC(C)(C)OC(=O)N(NCc1ccc2c(c1)OCCO2)N1CCCCCC1.
What is the InChIKey of tert-butyl N-(azepan-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)carbamate?
The InChIKey is CMNQXZLAYGCZOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O4/c1-20(2,3)27-19(24)23(22-10-6-4-5-7-11-22)21-15-16-8-9-17-18(14-16)26-13-12-25-17/h8-9,14,21H,4-7,10-13,15H2,1-3H3.
What are the key properties of tert-butyl N-(azepan-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)carbamate?
tert-butyl N-(azepan-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)carbamate has a molecular weight of 377.49 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(azepan-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)carbamate is sourced from PubChem (CID 91093950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).