tert-butyl N-[2-[[N-ethyl-N'-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]-N-propylcarbamate

C20H37N5O3 — CID 109393244

IUPACtert-butyl N-[2-[[N-ethyl-N'-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]-N-propylcarbamate
SMILESCCCN(CCN/C(=N/Cc1cc(C(C)C)no1)NCC)C(=O)OC(C)(C)C
InChIInChI=1S/C20H37N5O3/c1-8-11-25(19(26)27-20(5,6)7)12-10-22-18(21-9-2)23-14-16-13-17(15(3)4)24-28-16/h13,15H,8-12,14H2,1-7H3,(H2,21,22,23)
InChIKeyDNDUXGAAVFVWEJ-UHFFFAOYSA-N
MW395.55 g/mol
LogP3.50
Rot. Bonds9

About tert-butyl N-[2-[[N-ethyl-N'-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]-N-propylcarbamate

tert-butyl N-[2-[[N-ethyl-N'-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]-N-propylcarbamate (PubChem CID 109393244) has the molecular formula C20H37N5O3 and a molecular weight of 395.55 g/mol. Its IUPAC name is tert-butyl N-[2-[[N-ethyl-N'-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]-N-propylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[N-ethyl-N'-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]-N-propylcarbamate
PubChem CID109393244
Molecular FormulaC20H37N5O3
Molecular Weight395.55 g/mol
Exact Mass395.29
IUPAC Nametert-butyl N-[2-[[N-ethyl-N'-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]-N-propylcarbamate
SMILESCCCN(CCN/C(=N/Cc1cc(C(C)C)no1)NCC)C(=O)OC(C)(C)C
InChIInChI=1S/C20H37N5O3/c1-8-11-25(19(26)27-20(5,6)7)12-10-22-18(21-9-2)23-14-16-13-17(15(3)4)24-28-16/h13,15H,8-12,14H2,1-7H3,(H2,21,22,23)
InChIKeyDNDUXGAAVFVWEJ-UHFFFAOYSA-N
XLogP3.50
TPSA91.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.55
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-[[N'-methyl-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]-N-propylcarbamate
CID 109393236
1-ethyl-3-[2-[ethyl(propan-2-yl)amino]ethyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111584452
1-[3-(diethylamino)propyl]-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111586499
tert-butyl N-[3-[[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]propyl]carbamate
CID 111676304
1-[4-(diethylamino)butyl]-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111587431
tert-butyl 4-[3-[[N-ethyl-N'-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]propyl]piperazine-1-carboxylate;hydroiodide
CID 111587080
1-ethyl-3-(4-methylpentyl)-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111585503
1-ethyl-3-(3-methoxypropyl)-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111584560
methyl 5-[[N-ethyl-N'-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]pentanoate;hydroiodide
CID 111587156
1-(3-butoxypropyl)-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111584541
1-ethyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111585761
tert-butyl N-methyl-N-[2-[[N'-methyl-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111586858

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[N-ethyl-N'-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]-N-propylcarbamate?
The IUPAC name of tert-butyl N-[2-[[N-ethyl-N'-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]-N-propylcarbamate (CID 109393244) is tert-butyl N-[2-[[N-ethyl-N'-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]-N-propylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[[N-ethyl-N'-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]-N-propylcarbamate?
The canonical SMILES for tert-butyl N-[2-[[N-ethyl-N'-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]-N-propylcarbamate is CCCN(CCN/C(=N/Cc1cc(C(C)C)no1)NCC)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[[N-ethyl-N'-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]-N-propylcarbamate?
The InChIKey is DNDUXGAAVFVWEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N5O3/c1-8-11-25(19(26)27-20(5,6)7)12-10-22-18(21-9-2)23-14-16-13-17(15(3)4)24-28-16/h13,15H,8-12,14H2,1-7H3,(H2,21,22,23).
What are the key properties of tert-butyl N-[2-[[N-ethyl-N'-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]-N-propylcarbamate?
tert-butyl N-[2-[[N-ethyl-N'-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]-N-propylcarbamate has a molecular weight of 395.55 g/mol, XLogP of 3.50, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[N-ethyl-N'-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]-N-propylcarbamate is sourced from PubChem (CID 109393244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).