1-[1-(3,4-difluorophenyl)ethyl]-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-ethylguanidine

C23H30F2N4O — CID 111324306

IUPAC1-[1-(3,4-difluorophenyl)ethyl]-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-ethylguanidine
SMILESCCN/C(=N\CC(O)CN1CCc2ccccc2C1)NC(C)c1ccc(F)c(F)c1
InChIInChI=1S/C23H30F2N4O/c1-3-26-23(28-16(2)18-8-9-21(24)22(25)12-18)27-13-20(30)15-29-11-10-17-6-4-5-7-19(17)14-29/h4-9,12,16,20,30H,3,10-11,13-15H2,1-2H3,(H2,26,27,28)
InChIKeyHRHPEHTUDSROLJ-UHFFFAOYSA-N
MW416.52 g/mol
LogP3.00
Rot. Bonds7

About 1-[1-(3,4-difluorophenyl)ethyl]-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-ethylguanidine

1-[1-(3,4-difluorophenyl)ethyl]-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-ethylguanidine (PubChem CID 111324306) has the molecular formula C23H30F2N4O and a molecular weight of 416.52 g/mol. Its IUPAC name is 1-[1-(3,4-difluorophenyl)ethyl]-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-ethylguanidine.

Molecular Properties

Compound Name1-[1-(3,4-difluorophenyl)ethyl]-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-ethylguanidine
PubChem CID111324306
Molecular FormulaC23H30F2N4O
Molecular Weight416.52 g/mol
Exact Mass416.24
IUPAC Name1-[1-(3,4-difluorophenyl)ethyl]-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-ethylguanidine
SMILESCCN/C(=N\CC(O)CN1CCc2ccccc2C1)NC(C)c1ccc(F)c(F)c1
InChIInChI=1S/C23H30F2N4O/c1-3-26-23(28-16(2)18-8-9-21(24)22(25)12-18)27-13-20(30)15-29-11-10-17-6-4-5-7-19(17)14-29/h4-9,12,16,20,30H,3,10-11,13-15H2,1-2H3,(H2,26,27,28)
InChIKeyHRHPEHTUDSROLJ-UHFFFAOYSA-N
XLogP3.00
TPSA59.89 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111382518
2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-ethyl-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111331083
2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-[1-(2,5-dimethoxyphenyl)ethyl]-3-ethylguanidine;hydroiodide
CID 111378391
2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-ethyl-3-prop-2-enylguanidine
CID 110980229
2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-ethyl-3-(2-methoxyethyl)guanidine
CID 110939714
2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)guanidine
CID 111990945
2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-ethyl-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111418798
2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-ethyl-3-(2-phenylmethoxyethyl)guanidine
CID 111991629
2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111994216
2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
CID 111137569
1-[3-(cyclopropylmethoxy)propyl]-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-ethylguanidine
CID 111393153
methyl 4-[[N'-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111994004

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,4-difluorophenyl)ethyl]-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-ethylguanidine?
The IUPAC name of 1-[1-(3,4-difluorophenyl)ethyl]-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-ethylguanidine (CID 111324306) is 1-[1-(3,4-difluorophenyl)ethyl]-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-ethylguanidine.
What is the SMILES notation for 1-[1-(3,4-difluorophenyl)ethyl]-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-ethylguanidine?
The canonical SMILES for 1-[1-(3,4-difluorophenyl)ethyl]-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-ethylguanidine is CCN/C(=N\CC(O)CN1CCc2ccccc2C1)NC(C)c1ccc(F)c(F)c1.
What is the InChIKey of 1-[1-(3,4-difluorophenyl)ethyl]-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-ethylguanidine?
The InChIKey is HRHPEHTUDSROLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F2N4O/c1-3-26-23(28-16(2)18-8-9-21(24)22(25)12-18)27-13-20(30)15-29-11-10-17-6-4-5-7-19(17)14-29/h4-9,12,16,20,30H,3,10-11,13-15H2,1-2H3,(H2,26,27,28).
What are the key properties of 1-[1-(3,4-difluorophenyl)ethyl]-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-ethylguanidine?
1-[1-(3,4-difluorophenyl)ethyl]-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-ethylguanidine has a molecular weight of 416.52 g/mol, XLogP of 3.00, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,4-difluorophenyl)ethyl]-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-ethylguanidine is sourced from PubChem (CID 111324306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).