tert-butyl N-[6-(1-aminoethylideneamino)-2-methyl-1-[methyl(2H-tetrazol-5-yl)amino]-1-oxohexan-2-yl]carbamate

C16H30N8O3 — CID 54294959

IUPACtert-butyl N-[6-(1-aminoethylideneamino)-2-methyl-1-[methyl(2H-tetrazol-5-yl)amino]-1-oxohexan-2-yl]carbamate
SMILESC/C(N)=N\CCCCC(C)(NC(=O)OC(C)(C)C)C(=O)N(C)c1nn[nH]n1
InChIInChI=1S/C16H30N8O3/c1-11(17)18-10-8-7-9-16(5,19-14(26)27-15(2,3)4)12(25)24(6)13-20-22-23-21-13/h7-10H2,1-6H3,(H2,17,18)(H,19,26)(H,20,21,22,23)
InChIKeySADWFPCIJDUHJF-UHFFFAOYSA-N
MW382.47 g/mol
LogP0.99
Rot. Bonds8

About tert-butyl N-[6-(1-aminoethylideneamino)-2-methyl-1-[methyl(2H-tetrazol-5-yl)amino]-1-oxohexan-2-yl]carbamate

tert-butyl N-[6-(1-aminoethylideneamino)-2-methyl-1-[methyl(2H-tetrazol-5-yl)amino]-1-oxohexan-2-yl]carbamate (PubChem CID 54294959) has the molecular formula C16H30N8O3 and a molecular weight of 382.47 g/mol. Its IUPAC name is tert-butyl N-[6-(1-aminoethylideneamino)-2-methyl-1-[methyl(2H-tetrazol-5-yl)amino]-1-oxohexan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-(1-aminoethylideneamino)-2-methyl-1-[methyl(2H-tetrazol-5-yl)amino]-1-oxohexan-2-yl]carbamate
PubChem CID54294959
Molecular FormulaC16H30N8O3
Molecular Weight382.47 g/mol
Exact Mass382.24
IUPAC Nametert-butyl N-[6-(1-aminoethylideneamino)-2-methyl-1-[methyl(2H-tetrazol-5-yl)amino]-1-oxohexan-2-yl]carbamate
SMILESC/C(N)=N\CCCCC(C)(NC(=O)OC(C)(C)C)C(=O)N(C)c1nn[nH]n1
InChIInChI=1S/C16H30N8O3/c1-11(17)18-10-8-7-9-16(5,19-14(26)27-15(2,3)4)12(25)24(6)13-20-22-23-21-13/h7-10H2,1-6H3,(H2,17,18)(H,19,26)(H,20,21,22,23)
InChIKeySADWFPCIJDUHJF-UHFFFAOYSA-N
XLogP0.99
TPSA151.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.47
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3-(1-aminoethylideneamino)propyl]carbamate
CID 158488177
ethyl 6-[1-(hydroxyamino)ethylideneamino]-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 54526921
5-amino-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 10752948
(2R)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
CID 148575187
tert-butyl N-[N-(5-hydroxyhex-5-enyl)-C-methylcarbonimidoyl]carbamate
CID 170759640
tert-butyl N-[3-(diaminomethylideneamino)propyl]carbamate
CID 15311263
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2H-tetrazol-5-yl)propanoate
CID 139887175
tert-butyl N-[4-[[amino-(tert-butylamino)methylidene]amino]butyl]carbamate;hydroiodide
CID 110026948
tert-butyl 4-[2-(1-aminoethylideneamino)ethylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;hydrochloride
CID 146158897
tert-butyl N-[4-[bis(dimethylamino)methylideneamino]butyl]carbamate;hydroiodide
CID 110027000
tert-butyl N-[(2S)-5-(1-aminoethylideneamino)-1-oxo-1-(piperidin-2-ylmethylamino)pentan-2-yl]carbamate
CID 89210204
methyl N-[2-(1-aminoethylideneamino)ethyl]carbamate
CID 88915683

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-(1-aminoethylideneamino)-2-methyl-1-[methyl(2H-tetrazol-5-yl)amino]-1-oxohexan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[6-(1-aminoethylideneamino)-2-methyl-1-[methyl(2H-tetrazol-5-yl)amino]-1-oxohexan-2-yl]carbamate (CID 54294959) is tert-butyl N-[6-(1-aminoethylideneamino)-2-methyl-1-[methyl(2H-tetrazol-5-yl)amino]-1-oxohexan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[6-(1-aminoethylideneamino)-2-methyl-1-[methyl(2H-tetrazol-5-yl)amino]-1-oxohexan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[6-(1-aminoethylideneamino)-2-methyl-1-[methyl(2H-tetrazol-5-yl)amino]-1-oxohexan-2-yl]carbamate is C/C(N)=N\CCCCC(C)(NC(=O)OC(C)(C)C)C(=O)N(C)c1nn[nH]n1.
What is the InChIKey of tert-butyl N-[6-(1-aminoethylideneamino)-2-methyl-1-[methyl(2H-tetrazol-5-yl)amino]-1-oxohexan-2-yl]carbamate?
The InChIKey is SADWFPCIJDUHJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N8O3/c1-11(17)18-10-8-7-9-16(5,19-14(26)27-15(2,3)4)12(25)24(6)13-20-22-23-21-13/h7-10H2,1-6H3,(H2,17,18)(H,19,26)(H,20,21,22,23).
What are the key properties of tert-butyl N-[6-(1-aminoethylideneamino)-2-methyl-1-[methyl(2H-tetrazol-5-yl)amino]-1-oxohexan-2-yl]carbamate?
tert-butyl N-[6-(1-aminoethylideneamino)-2-methyl-1-[methyl(2H-tetrazol-5-yl)amino]-1-oxohexan-2-yl]carbamate has a molecular weight of 382.47 g/mol, XLogP of 0.99, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-(1-aminoethylideneamino)-2-methyl-1-[methyl(2H-tetrazol-5-yl)amino]-1-oxohexan-2-yl]carbamate is sourced from PubChem (CID 54294959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).