tert-butyl N-[N'-(4-aminobutyl)carbamimidoyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C15H30N4O4 — CID 54266431

IUPACtert-butyl N-[N'-(4-aminobutyl)carbamimidoyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)/C(N)=N/CCCCN
InChIInChI=1S/C15H30N4O4/c1-14(2,3)22-12(20)19(13(21)23-15(4,5)6)11(17)18-10-8-7-9-16/h7-10,16H2,1-6H3,(H2,17,18)
InChIKeyRHBWFXAICNPKFR-UHFFFAOYSA-N
MW330.43 g/mol
LogP2.21
Rot. Bonds4

About tert-butyl N-[N'-(4-aminobutyl)carbamimidoyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[N'-(4-aminobutyl)carbamimidoyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 54266431) has the molecular formula C15H30N4O4 and a molecular weight of 330.43 g/mol. Its IUPAC name is tert-butyl N-[N'-(4-aminobutyl)carbamimidoyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[N'-(4-aminobutyl)carbamimidoyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID54266431
Molecular FormulaC15H30N4O4
Molecular Weight330.43 g/mol
Exact Mass330.23
IUPAC Nametert-butyl N-[N'-(4-aminobutyl)carbamimidoyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)/C(N)=N/CCCCN
InChIInChI=1S/C15H30N4O4/c1-14(2,3)22-12(20)19(13(21)23-15(4,5)6)11(17)18-10-8-7-9-16/h7-10,16H2,1-6H3,(H2,17,18)
InChIKeyRHBWFXAICNPKFR-UHFFFAOYSA-N
XLogP2.21
TPSA120.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 52.21
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'-(4-aminobutyl)carbamimidoyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[N'-(4-aminobutyl)carbamimidoyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 54266431) is tert-butyl N-[N'-(4-aminobutyl)carbamimidoyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[N'-(4-aminobutyl)carbamimidoyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[N'-(4-aminobutyl)carbamimidoyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)/C(N)=N/CCCCN.
What is the InChIKey of tert-butyl N-[N'-(4-aminobutyl)carbamimidoyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is RHBWFXAICNPKFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N4O4/c1-14(2,3)22-12(20)19(13(21)23-15(4,5)6)11(17)18-10-8-7-9-16/h7-10,16H2,1-6H3,(H2,17,18).
What are the key properties of tert-butyl N-[N'-(4-aminobutyl)carbamimidoyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[N'-(4-aminobutyl)carbamimidoyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 330.43 g/mol, XLogP of 2.21, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[N'-(4-aminobutyl)carbamimidoyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 54266431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).