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

C13H27N3O2 — CID 118689355

IUPACtert-butyl N-[3-[ethanimidoyl(propyl)amino]propyl]carbamate
SMILES[H]/N=C(\C)N(CCC)CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C13H27N3O2/c1-6-9-16(11(2)14)10-7-8-15-12(17)18-13(3,4)5/h14H,6-10H2,1-5H3,(H,15,17)/b14-11+
InChIKeyVFMDLJIOKLYFEE-SDNWHVSQSA-N
MW257.38 g/mol
LogP2.61
Rot. Bonds6

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

tert-butyl N-[3-[ethanimidoyl(propyl)amino]propyl]carbamate (PubChem CID 118689355) has the molecular formula C13H27N3O2 and a molecular weight of 257.38 g/mol. Its IUPAC name is tert-butyl N-[3-[ethanimidoyl(propyl)amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[ethanimidoyl(propyl)amino]propyl]carbamate
PubChem CID118689355
Molecular FormulaC13H27N3O2
Molecular Weight257.38 g/mol
Exact Mass257.21
IUPAC Nametert-butyl N-[3-[ethanimidoyl(propyl)amino]propyl]carbamate
SMILES[H]/N=C(\C)N(CCC)CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C13H27N3O2/c1-6-9-16(11(2)14)10-7-8-15-12(17)18-13(3,4)5/h14H,6-10H2,1-5H3,(H,15,17)/b14-11+
InChIKeyVFMDLJIOKLYFEE-SDNWHVSQSA-N
XLogP2.61
TPSA65.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 52.61
H-Bond Donors ≤ 52
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-[ethanimidoyl(propyl)amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[ethanimidoyl(propyl)amino]propyl]carbamate (CID 118689355) is tert-butyl N-[3-[ethanimidoyl(propyl)amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[ethanimidoyl(propyl)amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[ethanimidoyl(propyl)amino]propyl]carbamate is [H]/N=C(\C)N(CCC)CCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[ethanimidoyl(propyl)amino]propyl]carbamate?
The InChIKey is VFMDLJIOKLYFEE-SDNWHVSQSA-N. The full InChI is InChI=1S/C13H27N3O2/c1-6-9-16(11(2)14)10-7-8-15-12(17)18-13(3,4)5/h14H,6-10H2,1-5H3,(H,15,17)/b14-11+.
What are the key properties of tert-butyl N-[3-[ethanimidoyl(propyl)amino]propyl]carbamate?
tert-butyl N-[3-[ethanimidoyl(propyl)amino]propyl]carbamate has a molecular weight of 257.38 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[ethanimidoyl(propyl)amino]propyl]carbamate is sourced from PubChem (CID 118689355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).