tert-butyl N-[N'-(3-aminopropyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

C14H28N4O4 — CID 10519491

IUPACtert-butyl N-[N'-(3-aminopropyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
SMILESCC(C)(C)OC(=O)NC(=NCCCN)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H28N4O4/c1-13(2,3)21-11(19)17-10(16-9-7-8-15)18-12(20)22-14(4,5)6/h7-9,15H2,1-6H3,(H2,16,17,18,19,20)
InChIKeyMERZIXRCYCOFLI-UHFFFAOYSA-N
MW316.40 g/mol
LogP1.74
Rot. Bonds3

About tert-butyl N-[N'-(3-aminopropyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

tert-butyl N-[N'-(3-aminopropyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (PubChem CID 10519491) has the molecular formula C14H28N4O4 and a molecular weight of 316.40 g/mol. Its IUPAC name is tert-butyl N-[N'-(3-aminopropyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[N'-(3-aminopropyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
PubChem CID10519491
Molecular FormulaC14H28N4O4
Molecular Weight316.40 g/mol
Exact Mass316.21
IUPAC Nametert-butyl N-[N'-(3-aminopropyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
SMILESCC(C)(C)OC(=O)NC(=NCCCN)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H28N4O4/c1-13(2,3)21-11(19)17-10(16-9-7-8-15)18-12(20)22-14(4,5)6/h7-9,15H2,1-6H3,(H2,16,17,18,19,20)
InChIKeyMERZIXRCYCOFLI-UHFFFAOYSA-N
XLogP1.74
TPSA115.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 51.74
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'-(3-aminopropyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The IUPAC name of tert-butyl N-[N'-(3-aminopropyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (CID 10519491) is tert-butyl N-[N'-(3-aminopropyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.
What is the SMILES notation for tert-butyl N-[N'-(3-aminopropyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The canonical SMILES for tert-butyl N-[N'-(3-aminopropyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is CC(C)(C)OC(=O)NC(=NCCCN)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[N'-(3-aminopropyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The InChIKey is MERZIXRCYCOFLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N4O4/c1-13(2,3)21-11(19)17-10(16-9-7-8-15)18-12(20)22-14(4,5)6/h7-9,15H2,1-6H3,(H2,16,17,18,19,20).
What are the key properties of tert-butyl N-[N'-(3-aminopropyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
tert-butyl N-[N'-(3-aminopropyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate has a molecular weight of 316.40 g/mol, XLogP of 1.74, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[N'-(3-aminopropyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is sourced from PubChem (CID 10519491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).