tert-butyl N-[N'-(8-aminooctyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

C19H38N4O4 — CID 25214054

IUPACtert-butyl N-[N'-(8-aminooctyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
SMILESCC(C)(C)OC(=O)NC(=NCCCCCCCCN)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H38N4O4/c1-18(2,3)26-16(24)22-15(23-17(25)27-19(4,5)6)21-14-12-10-8-7-9-11-13-20/h7-14,20H2,1-6H3,(H2,21,22,23,24,25)
InChIKeyFQPCRESDVNTGEN-UHFFFAOYSA-N
MW386.54 g/mol
LogP3.69
Rot. Bonds8

About tert-butyl N-[N'-(8-aminooctyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

tert-butyl N-[N'-(8-aminooctyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (PubChem CID 25214054) has the molecular formula C19H38N4O4 and a molecular weight of 386.54 g/mol. Its IUPAC name is tert-butyl N-[N'-(8-aminooctyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[N'-(8-aminooctyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
PubChem CID25214054
Molecular FormulaC19H38N4O4
Molecular Weight386.54 g/mol
Exact Mass386.29
IUPAC Nametert-butyl N-[N'-(8-aminooctyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
SMILESCC(C)(C)OC(=O)NC(=NCCCCCCCCN)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H38N4O4/c1-18(2,3)26-16(24)22-15(23-17(25)27-19(4,5)6)21-14-12-10-8-7-9-11-13-20/h7-14,20H2,1-6H3,(H2,21,22,23,24,25)
InChIKeyFQPCRESDVNTGEN-UHFFFAOYSA-N
XLogP3.69
TPSA115.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.54
LogP ≤ 53.69
H-Bond Donors ≤ 53
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'-(8-aminooctyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The IUPAC name of tert-butyl N-[N'-(8-aminooctyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (CID 25214054) is tert-butyl N-[N'-(8-aminooctyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.
What is the SMILES notation for tert-butyl N-[N'-(8-aminooctyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The canonical SMILES for tert-butyl N-[N'-(8-aminooctyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is CC(C)(C)OC(=O)NC(=NCCCCCCCCN)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[N'-(8-aminooctyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The InChIKey is FQPCRESDVNTGEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38N4O4/c1-18(2,3)26-16(24)22-15(23-17(25)27-19(4,5)6)21-14-12-10-8-7-9-11-13-20/h7-14,20H2,1-6H3,(H2,21,22,23,24,25).
What are the key properties of tert-butyl N-[N'-(8-aminooctyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
tert-butyl N-[N'-(8-aminooctyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate has a molecular weight of 386.54 g/mol, XLogP of 3.69, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[N'-(8-aminooctyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is sourced from PubChem (CID 25214054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).