tert-butyl N-[3-[[amino-(3-ethoxypropylamino)methylidene]amino]-2-methylpropyl]-N-methylcarbamate

C16H34N4O3 — CID 111808764

IUPACtert-butyl N-[3-[[amino-(3-ethoxypropylamino)methylidene]amino]-2-methylpropyl]-N-methylcarbamate
SMILESCCOCCCN/C(N)=N/CC(C)CN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C16H34N4O3/c1-7-22-10-8-9-18-14(17)19-11-13(2)12-20(6)15(21)23-16(3,4)5/h13H,7-12H2,1-6H3,(H3,17,18,19)
InChIKeyPRKODNPBRHPSKD-UHFFFAOYSA-N
MW330.47 g/mol
LogP1.82
Rot. Bonds9

About tert-butyl N-[3-[[amino-(3-ethoxypropylamino)methylidene]amino]-2-methylpropyl]-N-methylcarbamate

tert-butyl N-[3-[[amino-(3-ethoxypropylamino)methylidene]amino]-2-methylpropyl]-N-methylcarbamate (PubChem CID 111808764) has the molecular formula C16H34N4O3 and a molecular weight of 330.47 g/mol. Its IUPAC name is tert-butyl N-[3-[[amino-(3-ethoxypropylamino)methylidene]amino]-2-methylpropyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[amino-(3-ethoxypropylamino)methylidene]amino]-2-methylpropyl]-N-methylcarbamate
PubChem CID111808764
Molecular FormulaC16H34N4O3
Molecular Weight330.47 g/mol
Exact Mass330.26
IUPAC Nametert-butyl N-[3-[[amino-(3-ethoxypropylamino)methylidene]amino]-2-methylpropyl]-N-methylcarbamate
SMILESCCOCCCN/C(N)=N/CC(C)CN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C16H34N4O3/c1-7-22-10-8-9-18-14(17)19-11-13(2)12-20(6)15(21)23-16(3,4)5/h13H,7-12H2,1-6H3,(H3,17,18,19)
InChIKeyPRKODNPBRHPSKD-UHFFFAOYSA-N
XLogP1.82
TPSA89.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[[amino-(propan-2-ylamino)methylidene]amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide
CID 111808767
tert-butyl N-[3-[[amino-(2-pyridin-2-ylethylamino)methylidene]amino]-2-methylpropyl]-N-methylcarbamate
CID 111808792
tert-butyl N-[3-[bis(ethylamino)methylideneamino]-2-methylpropyl]-N-methylcarbamate;hydroiodide
CID 111117817
ethyl 3-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
CID 10682716
tert-butyl 3-[[N'-(3-ethoxypropyl)carbamimidoyl]amino]propanoate
CID 111804904
tert-butyl N-[3-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]-2-methylpropyl]-N-methylcarbamate
CID 111779323
tert-butyl N-[3-[[amino-(3-methylanilino)methylidene]amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide
CID 111808773
tert-butyl N-(3-ethoxypropyl)carbamate
CID 63787963
tert-butyl N-[3-[(N-butyl-N'-methylcarbamimidoyl)amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide
CID 111781295
tert-butyl N-[3-[[amino-(4-methylpiperidin-1-yl)methylidene]amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide
CID 111117825
tert-butyl N-[3-[[ethylamino(pyrrolidin-1-yl)methylidene]amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide
CID 111779176
tert-butyl N-[2-[(N'-hexylcarbamimidoyl)amino]ethyl]-N-methylcarbamate
CID 111096126

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[amino-(3-ethoxypropylamino)methylidene]amino]-2-methylpropyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[3-[[amino-(3-ethoxypropylamino)methylidene]amino]-2-methylpropyl]-N-methylcarbamate (CID 111808764) is tert-butyl N-[3-[[amino-(3-ethoxypropylamino)methylidene]amino]-2-methylpropyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[3-[[amino-(3-ethoxypropylamino)methylidene]amino]-2-methylpropyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[3-[[amino-(3-ethoxypropylamino)methylidene]amino]-2-methylpropyl]-N-methylcarbamate is CCOCCCN/C(N)=N/CC(C)CN(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[[amino-(3-ethoxypropylamino)methylidene]amino]-2-methylpropyl]-N-methylcarbamate?
The InChIKey is PRKODNPBRHPSKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N4O3/c1-7-22-10-8-9-18-14(17)19-11-13(2)12-20(6)15(21)23-16(3,4)5/h13H,7-12H2,1-6H3,(H3,17,18,19).
What are the key properties of tert-butyl N-[3-[[amino-(3-ethoxypropylamino)methylidene]amino]-2-methylpropyl]-N-methylcarbamate?
tert-butyl N-[3-[[amino-(3-ethoxypropylamino)methylidene]amino]-2-methylpropyl]-N-methylcarbamate has a molecular weight of 330.47 g/mol, XLogP of 1.82, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[amino-(3-ethoxypropylamino)methylidene]amino]-2-methylpropyl]-N-methylcarbamate is sourced from PubChem (CID 111808764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).