tert-butyl 4-[[3-(methoxymethyl)phenyl]methylamino]azepane-1-carboxylate

C20H32N2O3 — CID 113361531

IUPACtert-butyl 4-[[3-(methoxymethyl)phenyl]methylamino]azepane-1-carboxylate
SMILESCOCc1cccc(CNC2CCCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C20H32N2O3/c1-20(2,3)25-19(23)22-11-6-9-18(10-12-22)21-14-16-7-5-8-17(13-16)15-24-4/h5,7-8,13,18,21H,6,9-12,14-15H2,1-4H3
InChIKeyKPIDHMMHDGKOBH-UHFFFAOYSA-N
MW348.49 g/mol
LogP3.71
Rot. Bonds5

About tert-butyl 4-[[3-(methoxymethyl)phenyl]methylamino]azepane-1-carboxylate

tert-butyl 4-[[3-(methoxymethyl)phenyl]methylamino]azepane-1-carboxylate (PubChem CID 113361531) has the molecular formula C20H32N2O3 and a molecular weight of 348.49 g/mol. Its IUPAC name is tert-butyl 4-[[3-(methoxymethyl)phenyl]methylamino]azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[3-(methoxymethyl)phenyl]methylamino]azepane-1-carboxylate
PubChem CID113361531
Molecular FormulaC20H32N2O3
Molecular Weight348.49 g/mol
Exact Mass348.24
IUPAC Nametert-butyl 4-[[3-(methoxymethyl)phenyl]methylamino]azepane-1-carboxylate
SMILESCOCc1cccc(CNC2CCCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C20H32N2O3/c1-20(2,3)25-19(23)22-11-6-9-18(10-12-22)21-14-16-7-5-8-17(13-16)15-24-4/h5,7-8,13,18,21H,6,9-12,14-15H2,1-4H3
InChIKeyKPIDHMMHDGKOBH-UHFFFAOYSA-N
XLogP3.71
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[(3-bromophenyl)methylamino]piperidine-1-carboxylate;ethane
CID 143006069
tert-butyl 4-[(4-chlorophenyl)methylamino]azepane-1-carboxylate
CID 103980818
tert-butyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)azepane-1-carboxylate
CID 58603126
tert-butyl (3R)-3-[(3-bromophenyl)methylamino]piperidine-1-carboxylate
CID 53256485
tert-butyl (3R)-3-[(3-bromophenyl)methylamino]pyrrolidine-1-carboxylate
CID 96951609
N-[[3-(methoxymethyl)phenyl]methyl]cyclooctanamine
CID 54896500
N-[[3-(methoxymethyl)phenyl]methyl]cyclohexanamine
CID 54896835
tert-butyl 4-(pyridin-3-ylmethylamino)piperidine-1-carboxylate
CID 2761049
tert-butyl 4-(pyrimidin-4-ylmethylamino)azepane-1-carboxylate
CID 107255037
tert-butyl 4-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylamino]azepane-1-carboxylate
CID 113383797
tert-butyl 3-[(3-sulfamoylphenyl)methylamino]pyrrolidine-1-carboxylate
CID 113268866
tert-butyl 4-[(3-methylthiophen-2-yl)methylamino]azepane-1-carboxylate
CID 103982485

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-(methoxymethyl)phenyl]methylamino]azepane-1-carboxylate?
The IUPAC name of tert-butyl 4-[[3-(methoxymethyl)phenyl]methylamino]azepane-1-carboxylate (CID 113361531) is tert-butyl 4-[[3-(methoxymethyl)phenyl]methylamino]azepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[3-(methoxymethyl)phenyl]methylamino]azepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[3-(methoxymethyl)phenyl]methylamino]azepane-1-carboxylate is COCc1cccc(CNC2CCCN(C(=O)OC(C)(C)C)CC2)c1.
What is the InChIKey of tert-butyl 4-[[3-(methoxymethyl)phenyl]methylamino]azepane-1-carboxylate?
The InChIKey is KPIDHMMHDGKOBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O3/c1-20(2,3)25-19(23)22-11-6-9-18(10-12-22)21-14-16-7-5-8-17(13-16)15-24-4/h5,7-8,13,18,21H,6,9-12,14-15H2,1-4H3.
What are the key properties of tert-butyl 4-[[3-(methoxymethyl)phenyl]methylamino]azepane-1-carboxylate?
tert-butyl 4-[[3-(methoxymethyl)phenyl]methylamino]azepane-1-carboxylate has a molecular weight of 348.49 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[3-(methoxymethyl)phenyl]methylamino]azepane-1-carboxylate is sourced from PubChem (CID 113361531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).