1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine

C21H31N5O — CID 109430287

IUPAC1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine
SMILESC/N=C(\NCc1nc(C)c(C)o1)NCC(C)(C)N1CCc2ccccc2C1
InChIInChI=1S/C21H31N5O/c1-15-16(2)27-19(25-15)12-23-20(22-5)24-14-21(3,4)26-11-10-17-8-6-7-9-18(17)13-26/h6-9H,10-14H2,1-5H3,(H2,22,23,24)
InChIKeyNAYPUOQGSIGUJG-UHFFFAOYSA-N
MW369.51 g/mol
LogP2.79
Rot. Bonds5

About 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine

1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine (PubChem CID 109430287) has the molecular formula C21H31N5O and a molecular weight of 369.51 g/mol. Its IUPAC name is 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine
PubChem CID109430287
Molecular FormulaC21H31N5O
Molecular Weight369.51 g/mol
Exact Mass369.25
IUPAC Name1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine
SMILESC/N=C(\NCc1nc(C)c(C)o1)NCC(C)(C)N1CCc2ccccc2C1
InChIInChI=1S/C21H31N5O/c1-15-16(2)27-19(25-15)12-23-20(22-5)24-14-21(3,4)26-11-10-17-8-6-7-9-18(17)13-26/h6-9H,10-14H2,1-5H3,(H2,22,23,24)
InChIKeyNAYPUOQGSIGUJG-UHFFFAOYSA-N
XLogP2.79
TPSA65.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 52.79
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-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine
CID 111559114
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine
CID 109429561
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111201379
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[2-methyl-2-(4-methylphenyl)propyl]guanidine
CID 109429581
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 109430770
1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine
CID 109430311
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[(2-ethylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111636685
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111582670
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
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-4-methyl-2-propan-2-yl-1,3-thiazole-5-carboxamide
CID 55690485
1-[[[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111570438
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide
CID 111625611

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine?
The IUPAC name of 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) is 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine is C/N=C(\NCc1nc(C)c(C)o1)NCC(C)(C)N1CCc2ccccc2C1.
What is the InChIKey of 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine?
The InChIKey is NAYPUOQGSIGUJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O/c1-15-16(2)27-19(25-15)12-23-20(22-5)24-14-21(3,4)26-11-10-17-8-6-7-9-18(17)13-26/h6-9H,10-14H2,1-5H3,(H2,22,23,24).
What are the key properties of 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine?
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine has a molecular weight of 369.51 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine is sourced from PubChem (CID 109430287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).