1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-ethylguanidine

C22H31N5O2 — CID 111595083

IUPAC1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-ethylguanidine
SMILESCCN/C(=N\CC(=O)N1CCc2ccccc2C1)NCc1ncc(C(C)(C)C)o1
InChIInChI=1S/C22H31N5O2/c1-5-23-21(25-13-19-24-12-18(29-19)22(2,3)4)26-14-20(28)27-11-10-16-8-6-7-9-17(16)15-27/h6-9,12H,5,10-11,13-15H2,1-4H3,(H2,23,25,26)
InChIKeyFRWPARNSGHXTRG-UHFFFAOYSA-N
MW397.52 g/mol
LogP2.61
Rot. Bonds5

About 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-ethylguanidine

1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-ethylguanidine (PubChem CID 111595083) has the molecular formula C22H31N5O2 and a molecular weight of 397.52 g/mol. Its IUPAC name is 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-ethylguanidine.

Molecular Properties

Compound Name1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-ethylguanidine
PubChem CID111595083
Molecular FormulaC22H31N5O2
Molecular Weight397.52 g/mol
Exact Mass397.25
IUPAC Name1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-ethylguanidine
SMILESCCN/C(=N\CC(=O)N1CCc2ccccc2C1)NCc1ncc(C(C)(C)C)o1
InChIInChI=1S/C22H31N5O2/c1-5-23-21(25-13-19-24-12-18(29-19)22(2,3)4)26-14-20(28)27-11-10-16-8-6-7-9-17(16)15-27/h6-9,12H,5,10-11,13-15H2,1-4H3,(H2,23,25,26)
InChIKeyFRWPARNSGHXTRG-UHFFFAOYSA-N
XLogP2.61
TPSA82.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-ethylguanidine;hydroiodide
CID 111595383
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-diethylguanidine;hydroiodide
CID 110930588
2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine
CID 111977848
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111525159
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3-ethylguanidine
CID 111593097
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-prop-2-ynylguanidine
CID 111850432
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-(2-methylpropyl)guanidine
CID 111180855
tert-butyl N-[2-[[N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate
CID 111885633
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111313405
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109472467
2-[[[(5-tert-butyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]-N-phenylacetamide;hydroiodide
CID 111594547
tert-butyl N-[3-[[N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate
CID 111887607

Frequently Asked Questions

What is the IUPAC name of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-ethylguanidine?
The IUPAC name of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-ethylguanidine (CID 111595083) is 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-ethylguanidine.
What is the SMILES notation for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-ethylguanidine?
The canonical SMILES for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-ethylguanidine is CCN/C(=N\CC(=O)N1CCc2ccccc2C1)NCc1ncc(C(C)(C)C)o1.
What is the InChIKey of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-ethylguanidine?
The InChIKey is FRWPARNSGHXTRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O2/c1-5-23-21(25-13-19-24-12-18(29-19)22(2,3)4)26-14-20(28)27-11-10-16-8-6-7-9-17(16)15-27/h6-9,12H,5,10-11,13-15H2,1-4H3,(H2,23,25,26).
What are the key properties of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-ethylguanidine?
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-ethylguanidine has a molecular weight of 397.52 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-ethylguanidine is sourced from PubChem (CID 111595083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).