tert-butyl 4-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylamino]azepane-1-carboxylate

C24H39N3O4 — CID 113383797

IUPACtert-butyl 4-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylamino]azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)NCc1ccccc1CNC1CCCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C24H39N3O4/c1-23(2,3)30-21(28)26-17-19-11-8-7-10-18(19)16-25-20-12-9-14-27(15-13-20)22(29)31-24(4,5)6/h7-8,10-11,20,25H,9,12-17H2,1-6H3,(H,26,28)
InChIKeyCTMRGXLWDOPFTC-UHFFFAOYSA-N
MW433.59 g/mol
LogP4.59
Rot. Bonds5

About tert-butyl 4-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylamino]azepane-1-carboxylate

tert-butyl 4-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylamino]azepane-1-carboxylate (PubChem CID 113383797) has the molecular formula C24H39N3O4 and a molecular weight of 433.59 g/mol. Its IUPAC name is tert-butyl 4-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylamino]azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylamino]azepane-1-carboxylate
PubChem CID113383797
Molecular FormulaC24H39N3O4
Molecular Weight433.59 g/mol
Exact Mass433.29
IUPAC Nametert-butyl 4-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylamino]azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)NCc1ccccc1CNC1CCCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C24H39N3O4/c1-23(2,3)30-21(28)26-17-19-11-8-7-10-18(19)16-25-20-12-9-14-27(15-13-20)22(29)31-24(4,5)6/h7-8,10-11,20,25H,9,12-17H2,1-6H3,(H,26,28)
InChIKeyCTMRGXLWDOPFTC-UHFFFAOYSA-N
XLogP4.59
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.59
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[[2-[(cyclopropylamino)methyl]phenyl]methyl]carbamate
CID 107248664
tert-butyl N-[[2-[(cyclohexylamino)methyl]phenyl]methyl]carbamate
CID 103698918
tert-butyl (4S)-4-[2-(2-hydroxyphenyl)ethylamino]azepane-1-carboxylate
CID 99853627
tert-butyl 4-[(4-chlorophenyl)methylamino]azepane-1-carboxylate
CID 103980818
tert-butyl N-[[2-[(azetidin-3-ylamino)methyl]phenyl]methyl]carbamate
CID 107248667
tert-butyl 4-[[3-(methoxymethyl)phenyl]methylamino]azepane-1-carboxylate
CID 113361531
tert-butyl 3-[(2-fluorophenyl)methylamino]pyrrolidine-1-carboxylate
CID 78960868
tert-butyl 4-(pyrimidin-4-ylmethylamino)azepane-1-carboxylate
CID 107255037
tert-butyl 4-[(3-methylthiophen-2-yl)methylamino]azepane-1-carboxylate
CID 103982485
3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]amino]propanoic acid
CID 103980886
tert-butyl 4-[2-(phenylmethoxycarbonylamino)ethylamino]piperidine-1-carboxylate
CID 18971591
tert-butyl 4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]azepane-1-carboxylate
CID 107255053

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylamino]azepane-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylamino]azepane-1-carboxylate (CID 113383797) is tert-butyl 4-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylamino]azepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylamino]azepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylamino]azepane-1-carboxylate is CC(C)(C)OC(=O)NCc1ccccc1CNC1CCCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylamino]azepane-1-carboxylate?
The InChIKey is CTMRGXLWDOPFTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N3O4/c1-23(2,3)30-21(28)26-17-19-11-8-7-10-18(19)16-25-20-12-9-14-27(15-13-20)22(29)31-24(4,5)6/h7-8,10-11,20,25H,9,12-17H2,1-6H3,(H,26,28).
What are the key properties of tert-butyl 4-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylamino]azepane-1-carboxylate?
tert-butyl 4-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylamino]azepane-1-carboxylate has a molecular weight of 433.59 g/mol, XLogP of 4.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylamino]azepane-1-carboxylate is sourced from PubChem (CID 113383797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).