tert-butyl N-[[2-[(3-aminothiophen-2-yl)methylamino]cyclohexyl]methyl]carbamate

C17H29N3O2S — CID 107251439

IUPACtert-butyl N-[[2-[(3-aminothiophen-2-yl)methylamino]cyclohexyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCCCC1NCc1sccc1N
InChIInChI=1S/C17H29N3O2S/c1-17(2,3)22-16(21)20-10-12-6-4-5-7-14(12)19-11-15-13(18)8-9-23-15/h8-9,12,14,19H,4-7,10-11,18H2,1-3H3,(H,20,21)
InChIKeyGQINEJILVQXMIK-UHFFFAOYSA-N
MW339.51 g/mol
LogP3.50
Rot. Bonds5

About tert-butyl N-[[2-[(3-aminothiophen-2-yl)methylamino]cyclohexyl]methyl]carbamate

tert-butyl N-[[2-[(3-aminothiophen-2-yl)methylamino]cyclohexyl]methyl]carbamate (PubChem CID 107251439) has the molecular formula C17H29N3O2S and a molecular weight of 339.51 g/mol. Its IUPAC name is tert-butyl N-[[2-[(3-aminothiophen-2-yl)methylamino]cyclohexyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-[(3-aminothiophen-2-yl)methylamino]cyclohexyl]methyl]carbamate
PubChem CID107251439
Molecular FormulaC17H29N3O2S
Molecular Weight339.51 g/mol
Exact Mass339.20
IUPAC Nametert-butyl N-[[2-[(3-aminothiophen-2-yl)methylamino]cyclohexyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCCCC1NCc1sccc1N
InChIInChI=1S/C17H29N3O2S/c1-17(2,3)22-16(21)20-10-12-6-4-5-7-14(12)19-11-15-13(18)8-9-23-15/h8-9,12,14,19H,4-7,10-11,18H2,1-3H3,(H,20,21)
InChIKeyGQINEJILVQXMIK-UHFFFAOYSA-N
XLogP3.50
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.51
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[[2-[(3-bromothiophen-2-yl)methylamino]cyclopentyl]methyl]carbamate
CID 103750525
tert-butyl N-[[2-(furan-2-ylmethylamino)cyclohexyl]methyl]carbamate
CID 103695350
tert-butyl N-[[2-(1,2-oxazol-5-ylmethylamino)cyclohexyl]methyl]carbamate
CID 104926974
tert-butyl N-[[2-[(5-chlorothiophen-2-yl)methylamino]cyclohexyl]methyl]carbamate
CID 103695515
tert-butyl N-[[2-[(5-methylfuran-2-yl)methylamino]cyclopentyl]methyl]carbamate
CID 103695771
tert-butyl N-[[2-[2-(tert-butylamino)ethylamino]cyclohexyl]methyl]carbamate
CID 107446347
tert-butyl N-[[2-(1,2-oxazol-3-ylmethylamino)cyclohexyl]methyl]carbamate
CID 103775229
tert-butyl N-[[2-[(3-chlorophenyl)methylamino]cyclohexyl]methyl]carbamate
CID 113242210
tert-butyl N-[[2-[(2-methylpyrazol-3-yl)methylamino]cyclohexyl]methyl]carbamate
CID 103695501
tert-butyl N-[[2-[(2-methyl-1,3-thiazol-4-yl)methylamino]cyclopentyl]methyl]carbamate
CID 103695728
tert-butyl N-[[2-[(2-hydroxycyclopentyl)methylamino]cyclohexyl]methyl]carbamate
CID 103695845
tert-butyl N-[[(1S,2R)-2-(1H-pyrrol-3-ylmethylamino)cyclopentyl]methyl]carbamate
CID 97048208

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-[(3-aminothiophen-2-yl)methylamino]cyclohexyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[2-[(3-aminothiophen-2-yl)methylamino]cyclohexyl]methyl]carbamate (CID 107251439) is tert-butyl N-[[2-[(3-aminothiophen-2-yl)methylamino]cyclohexyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[2-[(3-aminothiophen-2-yl)methylamino]cyclohexyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[2-[(3-aminothiophen-2-yl)methylamino]cyclohexyl]methyl]carbamate is CC(C)(C)OC(=O)NCC1CCCCC1NCc1sccc1N.
What is the InChIKey of tert-butyl N-[[2-[(3-aminothiophen-2-yl)methylamino]cyclohexyl]methyl]carbamate?
The InChIKey is GQINEJILVQXMIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O2S/c1-17(2,3)22-16(21)20-10-12-6-4-5-7-14(12)19-11-15-13(18)8-9-23-15/h8-9,12,14,19H,4-7,10-11,18H2,1-3H3,(H,20,21).
What are the key properties of tert-butyl N-[[2-[(3-aminothiophen-2-yl)methylamino]cyclohexyl]methyl]carbamate?
tert-butyl N-[[2-[(3-aminothiophen-2-yl)methylamino]cyclohexyl]methyl]carbamate has a molecular weight of 339.51 g/mol, XLogP of 3.50, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-[(3-aminothiophen-2-yl)methylamino]cyclohexyl]methyl]carbamate is sourced from PubChem (CID 107251439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).