tert-butyl N-[N-[(1R)-1-aminopropyl]-N'-ethyl-N-methylcarbamimidoyl]-N-ethylcarbamate

C14H30N4O2 — CID 174093721

IUPACtert-butyl N-[N-[(1R)-1-aminopropyl]-N'-ethyl-N-methylcarbamimidoyl]-N-ethylcarbamate
SMILESCC/N=C(/N(CC)C(=O)OC(C)(C)C)N(C)[C@@H](N)CC
InChIInChI=1S/C14H30N4O2/c1-8-11(15)17(7)12(16-9-2)18(10-3)13(19)20-14(4,5)6/h11H,8-10,15H2,1-7H3/b16-12+/t11-/m1/s1
InChIKeyPTUOOCOYRGCZPK-VFJWTBQQSA-N
MW286.42 g/mol
LogP2.25
Rot. Bonds4

About tert-butyl N-[N-[(1R)-1-aminopropyl]-N'-ethyl-N-methylcarbamimidoyl]-N-ethylcarbamate

tert-butyl N-[N-[(1R)-1-aminopropyl]-N'-ethyl-N-methylcarbamimidoyl]-N-ethylcarbamate (PubChem CID 174093721) has the molecular formula C14H30N4O2 and a molecular weight of 286.42 g/mol. Its IUPAC name is tert-butyl N-[N-[(1R)-1-aminopropyl]-N'-ethyl-N-methylcarbamimidoyl]-N-ethylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[N-[(1R)-1-aminopropyl]-N'-ethyl-N-methylcarbamimidoyl]-N-ethylcarbamate
PubChem CID174093721
Molecular FormulaC14H30N4O2
Molecular Weight286.42 g/mol
Exact Mass286.24
IUPAC Nametert-butyl N-[N-[(1R)-1-aminopropyl]-N'-ethyl-N-methylcarbamimidoyl]-N-ethylcarbamate
SMILESCC/N=C(/N(CC)C(=O)OC(C)(C)C)N(C)[C@@H](N)CC
InChIInChI=1S/C14H30N4O2/c1-8-11(15)17(7)12(16-9-2)18(10-3)13(19)20-14(4,5)6/h11H,8-10,15H2,1-7H3/b16-12+/t11-/m1/s1
InChIKeyPTUOOCOYRGCZPK-VFJWTBQQSA-N
XLogP2.25
TPSA71.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze tert-butyl N-[N-[(1R)-1-aminopropyl]-N'-ethyl-N-methylcarbamimidoyl]-N-ethylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[N-[(1R)-1-aminopropyl]-N'-ethyl-N-methylcarbamimidoyl]-N-ethylcarbamate?
The IUPAC name of tert-butyl N-[N-[(1R)-1-aminopropyl]-N'-ethyl-N-methylcarbamimidoyl]-N-ethylcarbamate (CID 174093721) is tert-butyl N-[N-[(1R)-1-aminopropyl]-N'-ethyl-N-methylcarbamimidoyl]-N-ethylcarbamate.
What is the SMILES notation for tert-butyl N-[N-[(1R)-1-aminopropyl]-N'-ethyl-N-methylcarbamimidoyl]-N-ethylcarbamate?
The canonical SMILES for tert-butyl N-[N-[(1R)-1-aminopropyl]-N'-ethyl-N-methylcarbamimidoyl]-N-ethylcarbamate is CC/N=C(/N(CC)C(=O)OC(C)(C)C)N(C)[C@@H](N)CC.
What is the InChIKey of tert-butyl N-[N-[(1R)-1-aminopropyl]-N'-ethyl-N-methylcarbamimidoyl]-N-ethylcarbamate?
The InChIKey is PTUOOCOYRGCZPK-VFJWTBQQSA-N. The full InChI is InChI=1S/C14H30N4O2/c1-8-11(15)17(7)12(16-9-2)18(10-3)13(19)20-14(4,5)6/h11H,8-10,15H2,1-7H3/b16-12+/t11-/m1/s1.
What are the key properties of tert-butyl N-[N-[(1R)-1-aminopropyl]-N'-ethyl-N-methylcarbamimidoyl]-N-ethylcarbamate?
tert-butyl N-[N-[(1R)-1-aminopropyl]-N'-ethyl-N-methylcarbamimidoyl]-N-ethylcarbamate has a molecular weight of 286.42 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[N-[(1R)-1-aminopropyl]-N'-ethyl-N-methylcarbamimidoyl]-N-ethylcarbamate is sourced from PubChem (CID 174093721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).