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

C24H34N4O2 — CID 111991629

IUPAC2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-ethyl-3-(2-phenylmethoxyethyl)guanidine
SMILESCCN/C(=N\CC(O)CN1CCc2ccccc2C1)NCCOCc1ccccc1
InChIInChI=1S/C24H34N4O2/c1-2-25-24(26-13-15-30-19-20-8-4-3-5-9-20)27-16-23(29)18-28-14-12-21-10-6-7-11-22(21)17-28/h3-11,23,29H,2,12-19H2,1H3,(H2,25,26,27)
InChIKeyRNELOSHRLXYZKC-UHFFFAOYSA-N
MW410.56 g/mol
LogP2.18
Rot. Bonds10

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

2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-ethyl-3-(2-phenylmethoxyethyl)guanidine (PubChem CID 111991629) has the molecular formula C24H34N4O2 and a molecular weight of 410.56 g/mol. Its IUPAC name is 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-ethyl-3-(2-phenylmethoxyethyl)guanidine.

Molecular Properties

Compound Name2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-ethyl-3-(2-phenylmethoxyethyl)guanidine
PubChem CID111991629
Molecular FormulaC24H34N4O2
Molecular Weight410.56 g/mol
Exact Mass410.27
IUPAC Name2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-ethyl-3-(2-phenylmethoxyethyl)guanidine
SMILESCCN/C(=N\CC(O)CN1CCc2ccccc2C1)NCCOCc1ccccc1
InChIInChI=1S/C24H34N4O2/c1-2-25-24(26-13-15-30-19-20-8-4-3-5-9-20)27-16-23(29)18-28-14-12-21-10-6-7-11-22(21)17-28/h3-11,23,29H,2,12-19H2,1H3,(H2,25,26,27)
InChIKeyRNELOSHRLXYZKC-UHFFFAOYSA-N
XLogP2.18
TPSA69.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.56
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(2-methoxyethyl)guanidine
CID 110939714
2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-ethyl-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111418798
1-[3-(cyclopropylmethoxy)propyl]-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-ethylguanidine
CID 111393153
2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-ethyl-3-prop-2-enylguanidine
CID 110980229
2-benzyl-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-ethylguanidine
CID 110952560
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-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide
CID 111990466
2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
CID 111137569
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(2-ethoxyethyl)-3-ethylguanidine;hydroiodide
CID 111894922
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-(2-ethoxyethyl)-3-ethylguanidine
CID 111895761
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-ethyl-3-[1-(3-methoxypropyl)piperidin-4-yl]guanidine
CID 111995191

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-ethyl-3-(2-phenylmethoxyethyl)guanidine?
The IUPAC name of 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-ethyl-3-(2-phenylmethoxyethyl)guanidine (CID 111991629) is 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-ethyl-3-(2-phenylmethoxyethyl)guanidine.
What is the SMILES notation for 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-ethyl-3-(2-phenylmethoxyethyl)guanidine?
The canonical SMILES for 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-ethyl-3-(2-phenylmethoxyethyl)guanidine is CCN/C(=N\CC(O)CN1CCc2ccccc2C1)NCCOCc1ccccc1.
What is the InChIKey of 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-ethyl-3-(2-phenylmethoxyethyl)guanidine?
The InChIKey is RNELOSHRLXYZKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O2/c1-2-25-24(26-13-15-30-19-20-8-4-3-5-9-20)27-16-23(29)18-28-14-12-21-10-6-7-11-22(21)17-28/h3-11,23,29H,2,12-19H2,1H3,(H2,25,26,27).
What are the key properties of 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-ethyl-3-(2-phenylmethoxyethyl)guanidine?
2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-ethyl-3-(2-phenylmethoxyethyl)guanidine has a molecular weight of 410.56 g/mol, XLogP of 2.18, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-ethyl-3-(2-phenylmethoxyethyl)guanidine is sourced from PubChem (CID 111991629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).