tert-butyl N-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-N-propylcarbamate

C14H28N4O2 — CID 118689368

IUPACtert-butyl N-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-N-propylcarbamate
SMILESCCCN(CCCNC1=NCCN1)C(=O)OC(C)(C)C
InChIInChI=1S/C14H28N4O2/c1-5-10-18(13(19)20-14(2,3)4)11-6-7-15-12-16-8-9-17-12/h5-11H2,1-4H3,(H2,15,16,17)
InChIKeyYHUSQOXQWQGHGW-UHFFFAOYSA-N
MW284.40 g/mol
LogP1.57
Rot. Bonds6

About tert-butyl N-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-N-propylcarbamate

tert-butyl N-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-N-propylcarbamate (PubChem CID 118689368) has the molecular formula C14H28N4O2 and a molecular weight of 284.40 g/mol. Its IUPAC name is tert-butyl N-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-N-propylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-N-propylcarbamate
PubChem CID118689368
Molecular FormulaC14H28N4O2
Molecular Weight284.40 g/mol
Exact Mass284.22
IUPAC Nametert-butyl N-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-N-propylcarbamate
SMILESCCCN(CCCNC1=NCCN1)C(=O)OC(C)(C)C
InChIInChI=1S/C14H28N4O2/c1-5-10-18(13(19)20-14(2,3)4)11-6-7-15-12-16-8-9-17-12/h5-11H2,1-4H3,(H2,15,16,17)
InChIKeyYHUSQOXQWQGHGW-UHFFFAOYSA-N
XLogP1.57
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-N-propylcarbamate?
The IUPAC name of tert-butyl N-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-N-propylcarbamate (CID 118689368) is tert-butyl N-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-N-propylcarbamate.
What is the SMILES notation for tert-butyl N-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-N-propylcarbamate?
The canonical SMILES for tert-butyl N-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-N-propylcarbamate is CCCN(CCCNC1=NCCN1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-N-propylcarbamate?
The InChIKey is YHUSQOXQWQGHGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N4O2/c1-5-10-18(13(19)20-14(2,3)4)11-6-7-15-12-16-8-9-17-12/h5-11H2,1-4H3,(H2,15,16,17).
What are the key properties of tert-butyl N-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-N-propylcarbamate?
tert-butyl N-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-N-propylcarbamate has a molecular weight of 284.40 g/mol, XLogP of 1.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-N-propylcarbamate is sourced from PubChem (CID 118689368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).