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

C16H34N4O3 — CID 111808764

Data last refreshed: (MolForge compound catalog, from PubChem)

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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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).

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