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

C18H35N3O4 — CID 59768554

IUPACtert-butyl N-[N'-tert-butyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-propylcarbamate
SMILESCCCN(C(=O)OC(C)(C)C)/C(=N/C(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H35N3O4/c1-11-12-21(15(23)25-18(8,9)10)13(20-16(2,3)4)19-14(22)24-17(5,6)7/h11-12H2,1-10H3,(H,19,20,22)
InChIKeyFHNQOOQGBAAKSF-UHFFFAOYSA-N
MW357.50 g/mol
LogP4.31
Rot. Bonds2

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

tert-butyl N-[N'-tert-butyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-propylcarbamate (PubChem CID 59768554) has the molecular formula C18H35N3O4 and a molecular weight of 357.50 g/mol. Its IUPAC name is tert-butyl N-[N'-tert-butyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-propylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[N'-tert-butyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-propylcarbamate
PubChem CID59768554
Molecular FormulaC18H35N3O4
Molecular Weight357.50 g/mol
Exact Mass357.26
IUPAC Nametert-butyl N-[N'-tert-butyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-propylcarbamate
SMILESCCCN(C(=O)OC(C)(C)C)/C(=N/C(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H35N3O4/c1-11-12-21(15(23)25-18(8,9)10)13(20-16(2,3)4)19-14(22)24-17(5,6)7/h11-12H2,1-10H3,(H,19,20,22)
InChIKeyFHNQOOQGBAAKSF-UHFFFAOYSA-N
XLogP4.31
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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'-tert-butyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-propylcarbamate?
The IUPAC name of tert-butyl N-[N'-tert-butyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-propylcarbamate (CID 59768554) is tert-butyl N-[N'-tert-butyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-propylcarbamate.
What is the SMILES notation for tert-butyl N-[N'-tert-butyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-propylcarbamate?
The canonical SMILES for tert-butyl N-[N'-tert-butyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-propylcarbamate is CCCN(C(=O)OC(C)(C)C)/C(=N/C(C)(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[N'-tert-butyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-propylcarbamate?
The InChIKey is FHNQOOQGBAAKSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N3O4/c1-11-12-21(15(23)25-18(8,9)10)13(20-16(2,3)4)19-14(22)24-17(5,6)7/h11-12H2,1-10H3,(H,19,20,22).
What are the key properties of tert-butyl N-[N'-tert-butyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-propylcarbamate?
tert-butyl N-[N'-tert-butyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-propylcarbamate has a molecular weight of 357.50 g/mol, XLogP of 4.31, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[N'-tert-butyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-propylcarbamate is sourced from PubChem (CID 59768554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).