tert-butyl N-[2-[1-[(C-chloro-N-methylcarbonimidoyl)amino]ethyl-(2-ethoxypropan-2-yl)amino]ethyl]carbamate

C16H33ClN4O3 — CID 155261027

IUPACtert-butyl N-[2-[1-[(C-chloro-N-methylcarbonimidoyl)amino]ethyl-(2-ethoxypropan-2-yl)amino]ethyl]carbamate
SMILESCCOC(C)(C)N(CCNC(=O)OC(C)(C)C)C(C)N/C(Cl)=N/C
InChIInChI=1S/C16H33ClN4O3/c1-9-23-16(6,7)21(12(2)20-13(17)18-8)11-10-19-14(22)24-15(3,4)5/h12H,9-11H2,1-8H3,(H,18,20)(H,19,22)
InChIKeyOGTUKJRSIVKOQQ-UHFFFAOYSA-N
MW364.92 g/mol
LogP2.75
Rot. Bonds8

About tert-butyl N-[2-[1-[(C-chloro-N-methylcarbonimidoyl)amino]ethyl-(2-ethoxypropan-2-yl)amino]ethyl]carbamate

tert-butyl N-[2-[1-[(C-chloro-N-methylcarbonimidoyl)amino]ethyl-(2-ethoxypropan-2-yl)amino]ethyl]carbamate (PubChem CID 155261027) has the molecular formula C16H33ClN4O3 and a molecular weight of 364.92 g/mol. Its IUPAC name is tert-butyl N-[2-[1-[(C-chloro-N-methylcarbonimidoyl)amino]ethyl-(2-ethoxypropan-2-yl)amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[1-[(C-chloro-N-methylcarbonimidoyl)amino]ethyl-(2-ethoxypropan-2-yl)amino]ethyl]carbamate
PubChem CID155261027
Molecular FormulaC16H33ClN4O3
Molecular Weight364.92 g/mol
Exact Mass364.22
IUPAC Nametert-butyl N-[2-[1-[(C-chloro-N-methylcarbonimidoyl)amino]ethyl-(2-ethoxypropan-2-yl)amino]ethyl]carbamate
SMILESCCOC(C)(C)N(CCNC(=O)OC(C)(C)C)C(C)N/C(Cl)=N/C
InChIInChI=1S/C16H33ClN4O3/c1-9-23-16(6,7)21(12(2)20-13(17)18-8)11-10-19-14(22)24-15(3,4)5/h12H,9-11H2,1-8H3,(H,18,20)(H,19,22)
InChIKeyOGTUKJRSIVKOQQ-UHFFFAOYSA-N
XLogP2.75
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.92
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[1-[(C-chloro-N-methylcarbonimidoyl)amino]ethyl-(2-ethoxypropan-2-yl)amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[1-[(C-chloro-N-methylcarbonimidoyl)amino]ethyl-(2-ethoxypropan-2-yl)amino]ethyl]carbamate (CID 155261027) is tert-butyl N-[2-[1-[(C-chloro-N-methylcarbonimidoyl)amino]ethyl-(2-ethoxypropan-2-yl)amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[1-[(C-chloro-N-methylcarbonimidoyl)amino]ethyl-(2-ethoxypropan-2-yl)amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[1-[(C-chloro-N-methylcarbonimidoyl)amino]ethyl-(2-ethoxypropan-2-yl)amino]ethyl]carbamate is CCOC(C)(C)N(CCNC(=O)OC(C)(C)C)C(C)N/C(Cl)=N/C.
What is the InChIKey of tert-butyl N-[2-[1-[(C-chloro-N-methylcarbonimidoyl)amino]ethyl-(2-ethoxypropan-2-yl)amino]ethyl]carbamate?
The InChIKey is OGTUKJRSIVKOQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33ClN4O3/c1-9-23-16(6,7)21(12(2)20-13(17)18-8)11-10-19-14(22)24-15(3,4)5/h12H,9-11H2,1-8H3,(H,18,20)(H,19,22).
What are the key properties of tert-butyl N-[2-[1-[(C-chloro-N-methylcarbonimidoyl)amino]ethyl-(2-ethoxypropan-2-yl)amino]ethyl]carbamate?
tert-butyl N-[2-[1-[(C-chloro-N-methylcarbonimidoyl)amino]ethyl-(2-ethoxypropan-2-yl)amino]ethyl]carbamate has a molecular weight of 364.92 g/mol, XLogP of 2.75, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[1-[(C-chloro-N-methylcarbonimidoyl)amino]ethyl-(2-ethoxypropan-2-yl)amino]ethyl]carbamate is sourced from PubChem (CID 155261027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).