tert-butyl N-[3-[[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]pentan-3-yl]carbamate

C19H35N5O3 — CID 109430131

IUPACtert-butyl N-[3-[[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]pentan-3-yl]carbamate
SMILESCCC(CC)(CN/C(=N\C)NCc1nc(C)c(C)o1)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H35N5O3/c1-9-19(10-2,24-17(25)27-18(5,6)7)12-22-16(20-8)21-11-15-23-13(3)14(4)26-15/h9-12H2,1-8H3,(H,24,25)(H2,20,21,22)
InChIKeyPJLHEXODYSVPEU-UHFFFAOYSA-N
MW381.52 g/mol
LogP3.04
Rot. Bonds7

About tert-butyl N-[3-[[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]pentan-3-yl]carbamate

tert-butyl N-[3-[[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]pentan-3-yl]carbamate (PubChem CID 109430131) has the molecular formula C19H35N5O3 and a molecular weight of 381.52 g/mol. Its IUPAC name is tert-butyl N-[3-[[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]pentan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]pentan-3-yl]carbamate
PubChem CID109430131
Molecular FormulaC19H35N5O3
Molecular Weight381.52 g/mol
Exact Mass381.27
IUPAC Nametert-butyl N-[3-[[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]pentan-3-yl]carbamate
SMILESCCC(CC)(CN/C(=N\C)NCc1nc(C)c(C)o1)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H35N5O3/c1-9-19(10-2,24-17(25)27-18(5,6)7)12-22-16(20-8)21-11-15-23-13(3)14(4)26-15/h9-12H2,1-8H3,(H,24,25)(H2,20,21,22)
InChIKeyPJLHEXODYSVPEU-UHFFFAOYSA-N
XLogP3.04
TPSA100.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 53.04
H-Bond Donors ≤ 53
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-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-ethylcarbamate
CID 109431281
tert-butyl N-[3-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]pentan-3-yl]carbamate;hydroiodide
CID 111770817
N-[2-[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 109428440
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-propylguanidine
CID 111226767
tert-butyl N-[2-[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-1-(4-propan-2-ylphenyl)ethyl]carbamate;hydroiodide
CID 109430742
ethyl 4-[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide
CID 109429648
2-[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-propylacetamide
CID 109429021
tert-butyl 2-[[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 109428492
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[2-methyl-2-(4-methylphenyl)propyl]guanidine
CID 109429581
methyl N-[4-[[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate
CID 109430769
tert-butyl N-[3-[[[N-[(3-carbamoylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]pentan-3-yl]carbamate
CID 109451693
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[(4-ethylcyclohexyl)methyl]-2-methylguanidine;hydroiodide
CID 109431216

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]pentan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[3-[[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]pentan-3-yl]carbamate (CID 109430131) is tert-butyl N-[3-[[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]pentan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]pentan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]pentan-3-yl]carbamate is CCC(CC)(CN/C(=N\C)NCc1nc(C)c(C)o1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]pentan-3-yl]carbamate?
The InChIKey is PJLHEXODYSVPEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N5O3/c1-9-19(10-2,24-17(25)27-18(5,6)7)12-22-16(20-8)21-11-15-23-13(3)14(4)26-15/h9-12H2,1-8H3,(H,24,25)(H2,20,21,22).
What are the key properties of tert-butyl N-[3-[[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]pentan-3-yl]carbamate?
tert-butyl N-[3-[[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]pentan-3-yl]carbamate has a molecular weight of 381.52 g/mol, XLogP of 3.04, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]pentan-3-yl]carbamate is sourced from PubChem (CID 109430131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).