N'-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-ethyl-2-azaspiro[4.4]nonane-2-carboximidamide

C23H36N4O — CID 111996519

IUPACN'-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-ethyl-2-azaspiro[4.4]nonane-2-carboximidamide
SMILESCCN/C(=N\CC(O)CN1CCc2ccccc2C1)N1CCC2(CCCC2)C1
InChIInChI=1S/C23H36N4O/c1-2-24-22(27-14-12-23(18-27)10-5-6-11-23)25-15-21(28)17-26-13-9-19-7-3-4-8-20(19)16-26/h3-4,7-8,21,28H,2,5-6,9-18H2,1H3,(H,24,25)
InChIKeyHGNVVPKFENJQMG-UHFFFAOYSA-N
MW384.57 g/mol
LogP2.64
Rot. Bonds5

About N'-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-ethyl-2-azaspiro[4.4]nonane-2-carboximidamide

N'-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-ethyl-2-azaspiro[4.4]nonane-2-carboximidamide (PubChem CID 111996519) has the molecular formula C23H36N4O and a molecular weight of 384.57 g/mol. Its IUPAC name is N'-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-ethyl-2-azaspiro[4.4]nonane-2-carboximidamide.

Molecular Properties

Compound NameN'-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-ethyl-2-azaspiro[4.4]nonane-2-carboximidamide
PubChem CID111996519
Molecular FormulaC23H36N4O
Molecular Weight384.57 g/mol
Exact Mass384.29
IUPAC NameN'-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-ethyl-2-azaspiro[4.4]nonane-2-carboximidamide
SMILESCCN/C(=N\CC(O)CN1CCc2ccccc2C1)N1CCC2(CCCC2)C1
InChIInChI=1S/C23H36N4O/c1-2-24-22(27-14-12-23(18-27)10-5-6-11-23)25-15-21(28)17-26-13-9-19-7-3-4-8-20(19)16-26/h3-4,7-8,21,28H,2,5-6,9-18H2,1H3,(H,24,25)
InChIKeyHGNVVPKFENJQMG-UHFFFAOYSA-N
XLogP2.64
TPSA51.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.57
LogP ≤ 52.64
H-Bond Donors ≤ 52
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

N-ethyl-N'-[2-(2-fluorophenyl)-2-hydroxyethyl]-2-azaspiro[4.4]nonane-2-carboximidamide
CID 111994717
N-ethyl-N'-[2-(2-methoxyphenyl)propyl]-2-azaspiro[4.4]nonane-2-carboximidamide
CID 111733525
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide
CID 111733797
2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-ethyl-3-prop-2-enylguanidine
CID 110980229
N-ethyl-N'-(2-methylpropyl)-2-azaspiro[4.4]nonane-2-carboximidamide
CID 111733329
1-butyl-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-ethyl-1-methylguanidine
CID 111158739
2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-ethyl-3-(2-methoxyethyl)guanidine
CID 110939714
N'-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-N-ethyl-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
CID 111732934
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-(oxolan-2-ylmethyl)guanidine
CID 111137569
N,N'-diethyl-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide
CID 111745157
2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-ethyl-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111331083

Frequently Asked Questions

What is the IUPAC name of N'-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-ethyl-2-azaspiro[4.4]nonane-2-carboximidamide?
The IUPAC name of N'-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-ethyl-2-azaspiro[4.4]nonane-2-carboximidamide (CID 111996519) is N'-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-ethyl-2-azaspiro[4.4]nonane-2-carboximidamide.
What is the SMILES notation for N'-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-ethyl-2-azaspiro[4.4]nonane-2-carboximidamide?
The canonical SMILES for N'-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-ethyl-2-azaspiro[4.4]nonane-2-carboximidamide is CCN/C(=N\CC(O)CN1CCc2ccccc2C1)N1CCC2(CCCC2)C1.
What is the InChIKey of N'-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-ethyl-2-azaspiro[4.4]nonane-2-carboximidamide?
The InChIKey is HGNVVPKFENJQMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O/c1-2-24-22(27-14-12-23(18-27)10-5-6-11-23)25-15-21(28)17-26-13-9-19-7-3-4-8-20(19)16-26/h3-4,7-8,21,28H,2,5-6,9-18H2,1H3,(H,24,25).
What are the key properties of N'-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-ethyl-2-azaspiro[4.4]nonane-2-carboximidamide?
N'-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-ethyl-2-azaspiro[4.4]nonane-2-carboximidamide has a molecular weight of 384.57 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-ethyl-2-azaspiro[4.4]nonane-2-carboximidamide is sourced from PubChem (CID 111996519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).