tert-butyl N-[[3-(oxepan-4-ylamino)phenyl]methyl]carbamate

C18H28N2O3 — CID 103936436

IUPACtert-butyl N-[[3-(oxepan-4-ylamino)phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cccc(NC2CCCOCC2)c1
InChIInChI=1S/C18H28N2O3/c1-18(2,3)23-17(21)19-13-14-6-4-7-16(12-14)20-15-8-5-10-22-11-9-15/h4,6-7,12,15,20H,5,8-11,13H2,1-3H3,(H,19,21)
InChIKeyOZUOESAANYBNNF-UHFFFAOYSA-N
MW320.43 g/mol
LogP3.69
Rot. Bonds4

About tert-butyl N-[[3-(oxepan-4-ylamino)phenyl]methyl]carbamate

tert-butyl N-[[3-(oxepan-4-ylamino)phenyl]methyl]carbamate (PubChem CID 103936436) has the molecular formula C18H28N2O3 and a molecular weight of 320.43 g/mol. Its IUPAC name is tert-butyl N-[[3-(oxepan-4-ylamino)phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-(oxepan-4-ylamino)phenyl]methyl]carbamate
PubChem CID103936436
Molecular FormulaC18H28N2O3
Molecular Weight320.43 g/mol
Exact Mass320.21
IUPAC Nametert-butyl N-[[3-(oxepan-4-ylamino)phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cccc(NC2CCCOCC2)c1
InChIInChI=1S/C18H28N2O3/c1-18(2,3)23-17(21)19-13-14-6-4-7-16(12-14)20-15-8-5-10-22-11-9-15/h4,6-7,12,15,20H,5,8-11,13H2,1-3H3,(H,19,21)
InChIKeyOZUOESAANYBNNF-UHFFFAOYSA-N
XLogP3.69
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[[3-(cycloheptylamino)phenyl]methyl]carbamate
CID 107244664
tert-butyl N-[[3-(piperidin-3-ylamino)phenyl]methyl]carbamate
CID 107244669
tert-butyl N-[[3-[(1-methylpiperidin-3-yl)amino]phenyl]methyl]carbamate
CID 107244695
tert-butyl N-[[3-[(3-propan-2-ylcyclobutyl)amino]phenyl]methyl]carbamate
CID 107244643
tert-butyl N-[[3-[1-(oxolan-3-yl)ethylamino]phenyl]methyl]carbamate
CID 103936437
tert-butyl N-[[3-(cyclobutylmethylamino)phenyl]methyl]carbamate
CID 107244633
tert-butyl N-[[2-(oxan-4-ylamino)phenyl]methyl]carbamate
CID 107247276
tert-butyl N-[[3-(dicyclopropylmethylamino)phenyl]methyl]carbamate
CID 103936435
[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamic acid
CID 143553778
tert-butyl N-[4-(3-ethylanilino)cyclohexyl]carbamate
CID 103715367
tert-butyl N-[3-[[3-[(2-cyclopentylacetyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108921459
tert-butyl N-[[3-[[(1R,2S)-2-methylcyclopropanecarbonyl]amino]phenyl]methyl]carbamate
CID 95302565

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-(oxepan-4-ylamino)phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-(oxepan-4-ylamino)phenyl]methyl]carbamate (CID 103936436) is tert-butyl N-[[3-(oxepan-4-ylamino)phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-(oxepan-4-ylamino)phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-(oxepan-4-ylamino)phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1cccc(NC2CCCOCC2)c1.
What is the InChIKey of tert-butyl N-[[3-(oxepan-4-ylamino)phenyl]methyl]carbamate?
The InChIKey is OZUOESAANYBNNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O3/c1-18(2,3)23-17(21)19-13-14-6-4-7-16(12-14)20-15-8-5-10-22-11-9-15/h4,6-7,12,15,20H,5,8-11,13H2,1-3H3,(H,19,21).
What are the key properties of tert-butyl N-[[3-(oxepan-4-ylamino)phenyl]methyl]carbamate?
tert-butyl N-[[3-(oxepan-4-ylamino)phenyl]methyl]carbamate has a molecular weight of 320.43 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-(oxepan-4-ylamino)phenyl]methyl]carbamate is sourced from PubChem (CID 103936436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).