tert-butyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)azepane-1-carboxylate

C20H30N2O4 — CID 58603126

IUPACtert-butyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(NCc2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C20H30N2O4/c1-20(2,3)26-19(23)22-9-4-5-16(8-10-22)21-14-15-6-7-17-18(13-15)25-12-11-24-17/h6-7,13,16,21H,4-5,8-12,14H2,1-3H3
InChIKeyPYQBESPTWURYIO-UHFFFAOYSA-N
MW362.47 g/mol
LogP3.34
Rot. Bonds3

About tert-butyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)azepane-1-carboxylate

tert-butyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)azepane-1-carboxylate (PubChem CID 58603126) has the molecular formula C20H30N2O4 and a molecular weight of 362.47 g/mol. Its IUPAC name is tert-butyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)azepane-1-carboxylate
PubChem CID58603126
Molecular FormulaC20H30N2O4
Molecular Weight362.47 g/mol
Exact Mass362.22
IUPAC Nametert-butyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(NCc2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C20H30N2O4/c1-20(2,3)26-19(23)22-9-4-5-16(8-10-22)21-14-15-6-7-17-18(13-15)25-12-11-24-17/h6-7,13,16,21H,4-5,8-12,14H2,1-3H3
InChIKeyPYQBESPTWURYIO-UHFFFAOYSA-N
XLogP3.34
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)azepane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[(4-chlorophenyl)methylamino]azepane-1-carboxylate
CID 103980818
tert-butyl 4-[[3-(methoxymethyl)phenyl]methylamino]azepane-1-carboxylate
CID 113361531
4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidine-1-carboxamide
CID 43766812
ethyl 4-(1,3-benzodioxol-5-ylmethylamino)piperidine-1-carboxylate
CID 2846590
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)cyclohexanamine;ethane
CID 142837750
tert-butyl 3-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)piperidine-1-carboxylate
CID 71630800
tert-butyl 4-[(3-bromophenyl)methylamino]piperidine-1-carboxylate;ethane
CID 143006069
tert-butyl 3-[(3,4-dibromophenyl)methylamino]piperidine-1-carboxylate
CID 107241473
tert-butyl (3R)-3-[(2-bromo-4-pyridinyl)methylamino]piperidine-1-carboxylate
CID 71630666
tert-butyl 3-[(2-bromo-4-pyridinyl)methylamino]piperidine-1-carboxylate
CID 71630849
tert-butyl 4-(pyrimidin-4-ylmethylamino)azepane-1-carboxylate
CID 107255037

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)azepane-1-carboxylate?
The IUPAC name of tert-butyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)azepane-1-carboxylate (CID 58603126) is tert-butyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)azepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)azepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)azepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(NCc2ccc3c(c2)OCCO3)CC1.
What is the InChIKey of tert-butyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)azepane-1-carboxylate?
The InChIKey is PYQBESPTWURYIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O4/c1-20(2,3)26-19(23)22-9-4-5-16(8-10-22)21-14-15-6-7-17-18(13-15)25-12-11-24-17/h6-7,13,16,21H,4-5,8-12,14H2,1-3H3.
What are the key properties of tert-butyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)azepane-1-carboxylate?
tert-butyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)azepane-1-carboxylate has a molecular weight of 362.47 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)azepane-1-carboxylate is sourced from PubChem (CID 58603126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).