tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(2-propoxyethyl)carbamimidoyl]carbamate

C16H31N3O5 — CID 118884179

IUPACtert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(2-propoxyethyl)carbamimidoyl]carbamate
SMILESCCCOCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H31N3O5/c1-8-10-22-11-9-17-12(18-13(20)23-15(2,3)4)19-14(21)24-16(5,6)7/h8-11H2,1-7H3,(H2,17,18,19,20,21)
InChIKeyCYEPJBGNIXGIOT-UHFFFAOYSA-N
MW345.44 g/mol
LogP2.82
Rot. Bonds5

About tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(2-propoxyethyl)carbamimidoyl]carbamate

tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(2-propoxyethyl)carbamimidoyl]carbamate (PubChem CID 118884179) has the molecular formula C16H31N3O5 and a molecular weight of 345.44 g/mol. Its IUPAC name is tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(2-propoxyethyl)carbamimidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(2-propoxyethyl)carbamimidoyl]carbamate
PubChem CID118884179
Molecular FormulaC16H31N3O5
Molecular Weight345.44 g/mol
Exact Mass345.23
IUPAC Nametert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(2-propoxyethyl)carbamimidoyl]carbamate
SMILESCCCOCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H31N3O5/c1-8-10-22-11-9-17-12(18-13(20)23-15(2,3)4)19-14(21)24-16(5,6)7/h8-11H2,1-7H3,(H2,17,18,19,20,21)
InChIKeyCYEPJBGNIXGIOT-UHFFFAOYSA-N
XLogP2.82
TPSA98.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(2-propoxyethyl)carbamimidoyl]carbamate?
The IUPAC name of tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(2-propoxyethyl)carbamimidoyl]carbamate (CID 118884179) is tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(2-propoxyethyl)carbamimidoyl]carbamate.
What is the SMILES notation for tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(2-propoxyethyl)carbamimidoyl]carbamate?
The canonical SMILES for tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(2-propoxyethyl)carbamimidoyl]carbamate is CCCOCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(2-propoxyethyl)carbamimidoyl]carbamate?
The InChIKey is CYEPJBGNIXGIOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O5/c1-8-10-22-11-9-17-12(18-13(20)23-15(2,3)4)19-14(21)24-16(5,6)7/h8-11H2,1-7H3,(H2,17,18,19,20,21).
What are the key properties of tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(2-propoxyethyl)carbamimidoyl]carbamate?
tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(2-propoxyethyl)carbamimidoyl]carbamate has a molecular weight of 345.44 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(2-propoxyethyl)carbamimidoyl]carbamate is sourced from PubChem (CID 118884179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).