tert-butyl N-ethyl-N-[2-[[N'-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]ethyl]carbamate

C21H31N5O3 — CID 111552745

IUPACtert-butyl N-ethyl-N-[2-[[N'-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]ethyl]carbamate
SMILESCCN(CCN/C(=N\C)NCc1coc(-c2ccccc2)n1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H31N5O3/c1-6-26(20(27)29-21(2,3)4)13-12-23-19(22-5)24-14-17-15-28-18(25-17)16-10-8-7-9-11-16/h7-11,15H,6,12-14H2,1-5H3,(H2,22,23,24)
InChIKeyGASUZVRYVHTXTK-UHFFFAOYSA-N
MW401.51 g/mol
LogP3.26
Rot. Bonds7

About tert-butyl N-ethyl-N-[2-[[N'-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]ethyl]carbamate

tert-butyl N-ethyl-N-[2-[[N'-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]ethyl]carbamate (PubChem CID 111552745) has the molecular formula C21H31N5O3 and a molecular weight of 401.51 g/mol. Its IUPAC name is tert-butyl N-ethyl-N-[2-[[N'-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-ethyl-N-[2-[[N'-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]ethyl]carbamate
PubChem CID111552745
Molecular FormulaC21H31N5O3
Molecular Weight401.51 g/mol
Exact Mass401.24
IUPAC Nametert-butyl N-ethyl-N-[2-[[N'-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]ethyl]carbamate
SMILESCCN(CCN/C(=N\C)NCc1coc(-c2ccccc2)n1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H31N5O3/c1-6-26(20(27)29-21(2,3)4)13-12-23-19(22-5)24-14-17-15-28-18(25-17)16-10-8-7-9-11-16/h7-11,15H,6,12-14H2,1-5H3,(H2,22,23,24)
InChIKeyGASUZVRYVHTXTK-UHFFFAOYSA-N
XLogP3.26
TPSA91.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 53.26
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

N,N-diethyl-4-[[[N'-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 111553741
1-[2-[ethyl(propan-2-yl)amino]ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111553064
1-[3-(diethylamino)propyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111551809
methyl 3-[[N'-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]propanoate
CID 111551824
1-butyl-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111552466
1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111553648
1-[3-(dipropylamino)propyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111553835
1-ethyl-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111552463
1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111552480
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-ethyl-N-[2-[[N-[2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111355937
tert-butyl N-ethyl-N-[2-[[N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111375268

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-ethyl-N-[2-[[N'-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-ethyl-N-[2-[[N'-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]ethyl]carbamate (CID 111552745) is tert-butyl N-ethyl-N-[2-[[N'-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-ethyl-N-[2-[[N'-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-ethyl-N-[2-[[N'-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]ethyl]carbamate is CCN(CCN/C(=N\C)NCc1coc(-c2ccccc2)n1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-ethyl-N-[2-[[N'-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]ethyl]carbamate?
The InChIKey is GASUZVRYVHTXTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O3/c1-6-26(20(27)29-21(2,3)4)13-12-23-19(22-5)24-14-17-15-28-18(25-17)16-10-8-7-9-11-16/h7-11,15H,6,12-14H2,1-5H3,(H2,22,23,24).
What are the key properties of tert-butyl N-ethyl-N-[2-[[N'-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]ethyl]carbamate?
tert-butyl N-ethyl-N-[2-[[N'-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]ethyl]carbamate has a molecular weight of 401.51 g/mol, XLogP of 3.26, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-ethyl-N-[2-[[N'-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]ethyl]carbamate is sourced from PubChem (CID 111552745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).