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

C19H35N5O3 — CID 109393236

IUPACtert-butyl N-[2-[[N'-methyl-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]-N-propylcarbamate
SMILESCCCN(CCN/C(=N\C)NCc1cc(C(C)C)no1)C(=O)OC(C)(C)C
InChIInChI=1S/C19H35N5O3/c1-8-10-24(18(25)26-19(4,5)6)11-9-21-17(20-7)22-13-15-12-16(14(2)3)23-27-15/h12,14H,8-11,13H2,1-7H3,(H2,20,21,22)
InChIKeyXRHCAKUCJSCPAF-UHFFFAOYSA-N
MW381.52 g/mol
LogP3.11
Rot. Bonds8

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

tert-butyl N-[2-[[N'-methyl-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]-N-propylcarbamate (PubChem CID 109393236) has the molecular formula C19H35N5O3 and a molecular weight of 381.52 g/mol. Its IUPAC name is tert-butyl N-[2-[[N'-methyl-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]-N-propylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[N'-methyl-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]-N-propylcarbamate
PubChem CID109393236
Molecular FormulaC19H35N5O3
Molecular Weight381.52 g/mol
Exact Mass381.27
IUPAC Nametert-butyl N-[2-[[N'-methyl-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]-N-propylcarbamate
SMILESCCCN(CCN/C(=N\C)NCc1cc(C(C)C)no1)C(=O)OC(C)(C)C
InChIInChI=1S/C19H35N5O3/c1-8-10-24(18(25)26-19(4,5)6)11-9-21-17(20-7)22-13-15-12-16(14(2)3)23-27-15/h12,14H,8-11,13H2,1-7H3,(H2,20,21,22)
InChIKeyXRHCAKUCJSCPAF-UHFFFAOYSA-N
XLogP3.11
TPSA91.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 53.11
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-methyl-N-[2-[[N'-methyl-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111586858
tert-butyl N-[2-[[N-ethyl-N'-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]-N-propylcarbamate
CID 109393244
tert-butyl N-[2-[(N'-methyl-N-propylcarbamimidoyl)amino]ethyl]-N-propylcarbamate;hydroiodide
CID 109391805
1-[3-(diethylamino)propyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111584028
2-methyl-1-pentyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111587256
tert-butyl N-[2-[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate
CID 109391928
2-methyl-1-[4-[methyl(propan-2-yl)amino]butyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111586507
tert-butyl N-[2-[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-propylcarbamate
CID 109396255
1-(5-methoxypentyl)-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111586323
methyl 7-[[N'-methyl-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]heptanoate
CID 111585791
tert-butyl N-[2-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]ethyl]-N-propylcarbamate
CID 109391260
2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide
CID 111586038

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[N'-methyl-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'-methyl-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]-N-propylcarbamate (CID 109393236) is tert-butyl N-[2-[[N'-methyl-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'-methyl-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'-methyl-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]-N-propylcarbamate is CCCN(CCN/C(=N\C)NCc1cc(C(C)C)no1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[[N'-methyl-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]-N-propylcarbamate?
The InChIKey is XRHCAKUCJSCPAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N5O3/c1-8-10-24(18(25)26-19(4,5)6)11-9-21-17(20-7)22-13-15-12-16(14(2)3)23-27-15/h12,14H,8-11,13H2,1-7H3,(H2,20,21,22).
What are the key properties of tert-butyl N-[2-[[N'-methyl-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]-N-propylcarbamate?
tert-butyl N-[2-[[N'-methyl-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]-N-propylcarbamate has a molecular weight of 381.52 g/mol, XLogP of 3.11, 8 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'-methyl-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]-N-propylcarbamate is sourced from PubChem (CID 109393236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).