tert-butyl N-[2-[[N'-(3-ethoxypropyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate

C16H34N4O3 — CID 109377963

IUPACtert-butyl N-[2-[[N'-(3-ethoxypropyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate
SMILESCCCN(CCN/C(N)=N/CCCOCC)C(=O)OC(C)(C)C
InChIInChI=1S/C16H34N4O3/c1-6-11-20(15(21)23-16(3,4)5)12-10-19-14(17)18-9-8-13-22-7-2/h6-13H2,1-5H3,(H3,17,18,19)
InChIKeySZACDVWBFZTSGF-UHFFFAOYSA-N
MW330.47 g/mol
LogP1.96
Rot. Bonds10

About tert-butyl N-[2-[[N'-(3-ethoxypropyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate

tert-butyl N-[2-[[N'-(3-ethoxypropyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate (PubChem CID 109377963) has the molecular formula C16H34N4O3 and a molecular weight of 330.47 g/mol. Its IUPAC name is tert-butyl N-[2-[[N'-(3-ethoxypropyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[N'-(3-ethoxypropyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate
PubChem CID109377963
Molecular FormulaC16H34N4O3
Molecular Weight330.47 g/mol
Exact Mass330.26
IUPAC Nametert-butyl N-[2-[[N'-(3-ethoxypropyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate
SMILESCCCN(CCN/C(N)=N/CCCOCC)C(=O)OC(C)(C)C
InChIInChI=1S/C16H34N4O3/c1-6-11-20(15(21)23-16(3,4)5)12-10-19-14(17)18-9-8-13-22-7-2/h6-13H2,1-5H3,(H3,17,18,19)
InChIKeySZACDVWBFZTSGF-UHFFFAOYSA-N
XLogP1.96
TPSA89.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Related Compounds

tert-butyl N-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-N-propylcarbamate
CID 118689368
tert-butyl N-[2-[1-[(C-chloro-N-methylcarbonimidoyl)amino]ethyl-(2-ethoxypropan-2-yl)amino]ethyl]carbamate
CID 155261027
tert-butyl 6-(3-ethoxypropylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103397893
tert-butyl 6-(3-propoxypropylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103398299
tert-butyl 6-(3-butoxypropylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103398370
tert-butyl 6-[3-(2-methylpropoxy)propylamino]-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 105681325
tert-butyl N-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethyl]-N-propylcarbamate;hydroiodide
CID 109377403
tert-butyl N-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethyl]-N-propylcarbamate
CID 109377404
tert-butyl N-[2-[bis(ethylamino)methylideneamino]ethyl]-N-propylcarbamate;hydroiodide
CID 109377409
tert-butyl N-[2-[bis(ethylamino)methylideneamino]ethyl]-N-propylcarbamate
CID 109377410
tert-butyl N-[2-[[amino-(butan-2-ylamino)methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide
CID 109377411
tert-butyl N-[2-[[amino-(butan-2-ylamino)methylidene]amino]ethyl]-N-propylcarbamate
CID 109377412

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[N'-(3-ethoxypropyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate?
The IUPAC name of tert-butyl N-[2-[[N'-(3-ethoxypropyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate (CID 109377963) is tert-butyl N-[2-[[N'-(3-ethoxypropyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[[N'-(3-ethoxypropyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate?
The canonical SMILES for tert-butyl N-[2-[[N'-(3-ethoxypropyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate is CCCN(CCN/C(N)=N/CCCOCC)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[[N'-(3-ethoxypropyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate?
The InChIKey is SZACDVWBFZTSGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N4O3/c1-6-11-20(15(21)23-16(3,4)5)12-10-19-14(17)18-9-8-13-22-7-2/h6-13H2,1-5H3,(H3,17,18,19).
What are the key properties of tert-butyl N-[2-[[N'-(3-ethoxypropyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate?
tert-butyl N-[2-[[N'-(3-ethoxypropyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate has a molecular weight of 330.47 g/mol, XLogP of 1.96, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[N'-(3-ethoxypropyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate is sourced from PubChem (CID 109377963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).