tert-butyl N-[3-[carbamimidoyl(propyl)amino]propyl]carbamate

C12H26N4O2 — CID 118689358

IUPACtert-butyl N-[3-[carbamimidoyl(propyl)amino]propyl]carbamate
SMILES[H]/N=C(\N)N(CCC)CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C12H26N4O2/c1-5-8-16(10(13)14)9-6-7-15-11(17)18-12(2,3)4/h5-9H2,1-4H3,(H3,13,14)(H,15,17)
InChIKeyBWBGLLJMAUMYMR-UHFFFAOYSA-N
MW258.37 g/mol
LogP1.51
Rot. Bonds6

About tert-butyl N-[3-[carbamimidoyl(propyl)amino]propyl]carbamate

tert-butyl N-[3-[carbamimidoyl(propyl)amino]propyl]carbamate (PubChem CID 118689358) has the molecular formula C12H26N4O2 and a molecular weight of 258.37 g/mol. Its IUPAC name is tert-butyl N-[3-[carbamimidoyl(propyl)amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[carbamimidoyl(propyl)amino]propyl]carbamate
PubChem CID118689358
Molecular FormulaC12H26N4O2
Molecular Weight258.37 g/mol
Exact Mass258.21
IUPAC Nametert-butyl N-[3-[carbamimidoyl(propyl)amino]propyl]carbamate
SMILES[H]/N=C(\N)N(CCC)CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C12H26N4O2/c1-5-8-16(10(13)14)9-6-7-15-11(17)18-12(2,3)4/h5-9H2,1-4H3,(H3,13,14)(H,15,17)
InChIKeyBWBGLLJMAUMYMR-UHFFFAOYSA-N
XLogP1.51
TPSA91.44 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[3-[carbamimidoyl(propyl)amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[carbamimidoyl(propyl)amino]propyl]carbamate (CID 118689358) is tert-butyl N-[3-[carbamimidoyl(propyl)amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[carbamimidoyl(propyl)amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[carbamimidoyl(propyl)amino]propyl]carbamate is [H]/N=C(\N)N(CCC)CCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[carbamimidoyl(propyl)amino]propyl]carbamate?
The InChIKey is BWBGLLJMAUMYMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N4O2/c1-5-8-16(10(13)14)9-6-7-15-11(17)18-12(2,3)4/h5-9H2,1-4H3,(H3,13,14)(H,15,17).
What are the key properties of tert-butyl N-[3-[carbamimidoyl(propyl)amino]propyl]carbamate?
tert-butyl N-[3-[carbamimidoyl(propyl)amino]propyl]carbamate has a molecular weight of 258.37 g/mol, XLogP of 1.51, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[carbamimidoyl(propyl)amino]propyl]carbamate is sourced from PubChem (CID 118689358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).