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

C24H37N5O — CID 111593097

IUPAC2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1ncc(C(C)(C)C)o1)NCC(C)(C)N1CCc2ccccc2C1
InChIInChI=1S/C24H37N5O/c1-7-25-22(27-15-21-26-14-20(30-21)23(2,3)4)28-17-24(5,6)29-13-12-18-10-8-9-11-19(18)16-29/h8-11,14H,7,12-13,15-17H2,1-6H3,(H2,25,27,28)
InChIKeyZGSLPUXQOZHQIG-UHFFFAOYSA-N
MW411.59 g/mol
LogP3.86
Rot. Bonds6

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

2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3-ethylguanidine (PubChem CID 111593097) has the molecular formula C24H37N5O and a molecular weight of 411.59 g/mol. Its IUPAC name is 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3-ethylguanidine.

Molecular Properties

Compound Name2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3-ethylguanidine
PubChem CID111593097
Molecular FormulaC24H37N5O
Molecular Weight411.59 g/mol
Exact Mass411.30
IUPAC Name2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1ncc(C(C)(C)C)o1)NCC(C)(C)N1CCc2ccccc2C1
InChIInChI=1S/C24H37N5O/c1-7-25-22(27-15-21-26-14-20(30-21)23(2,3)4)28-17-24(5,6)29-13-12-18-10-8-9-11-19(18)16-29/h8-11,14H,7,12-13,15-17H2,1-6H3,(H2,25,27,28)
InChIKeyZGSLPUXQOZHQIG-UHFFFAOYSA-N
XLogP3.86
TPSA65.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.59
LogP ≤ 53.86
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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Related Compounds

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
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)guanidine
CID 111595594
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 111592419
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine
CID 111595320
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[[1-(2-methylphenyl)cyclopropyl]methyl]guanidine
CID 111595836
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-(2-phenylpropyl)guanidine
CID 111593790
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-(3-phenylpropyl)guanidine
CID 111592823
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[(1-ethylcyclobutyl)methyl]guanidine;hydroiodide
CID 109470743
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine
CID 111593969
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine
CID 109430287
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111191666
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111593968

Frequently Asked Questions

What is the IUPAC name of 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3-ethylguanidine?
The IUPAC name of 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) is 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3-ethylguanidine.
What is the SMILES notation for 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3-ethylguanidine?
The canonical SMILES for 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3-ethylguanidine is CCN/C(=N\Cc1ncc(C(C)(C)C)o1)NCC(C)(C)N1CCc2ccccc2C1.
What is the InChIKey of 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3-ethylguanidine?
The InChIKey is ZGSLPUXQOZHQIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N5O/c1-7-25-22(27-15-21-26-14-20(30-21)23(2,3)4)28-17-24(5,6)29-13-12-18-10-8-9-11-19(18)16-29/h8-11,14H,7,12-13,15-17H2,1-6H3,(H2,25,27,28).
What are the key properties of 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3-ethylguanidine?
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3-ethylguanidine has a molecular weight of 411.59 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3-ethylguanidine is sourced from PubChem (CID 111593097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).