2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-ethyl-1-[(1-ethylpyrrolidin-2-yl)methyl]-1-methylguanidine

C23H39N5O — CID 111991603

IUPAC2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-ethyl-1-[(1-ethylpyrrolidin-2-yl)methyl]-1-methylguanidine
SMILESCCN/C(=N\CC(O)CN1CCc2ccccc2C1)N(C)CC1CCCN1CC
InChIInChI=1S/C23H39N5O/c1-4-24-23(26(3)17-21-11-8-13-28(21)5-2)25-15-22(29)18-27-14-12-19-9-6-7-10-20(19)16-27/h6-7,9-10,21-22,29H,4-5,8,11-18H2,1-3H3,(H,24,25)
InChIKeyPZRFDPUNCFLBHS-UHFFFAOYSA-N
MW401.60 g/mol
LogP1.79
Rot. Bonds8

About 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-ethyl-1-[(1-ethylpyrrolidin-2-yl)methyl]-1-methylguanidine

2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-ethyl-1-[(1-ethylpyrrolidin-2-yl)methyl]-1-methylguanidine (PubChem CID 111991603) has the molecular formula C23H39N5O and a molecular weight of 401.60 g/mol. Its IUPAC name is 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-ethyl-1-[(1-ethylpyrrolidin-2-yl)methyl]-1-methylguanidine.

Molecular Properties

Compound Name2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-ethyl-1-[(1-ethylpyrrolidin-2-yl)methyl]-1-methylguanidine
PubChem CID111991603
Molecular FormulaC23H39N5O
Molecular Weight401.60 g/mol
Exact Mass401.32
IUPAC Name2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-ethyl-1-[(1-ethylpyrrolidin-2-yl)methyl]-1-methylguanidine
SMILESCCN/C(=N\CC(O)CN1CCc2ccccc2C1)N(C)CC1CCCN1CC
InChIInChI=1S/C23H39N5O/c1-4-24-23(26(3)17-21-11-8-13-28(21)5-2)25-15-22(29)18-27-14-12-19-9-6-7-10-20(19)16-27/h6-7,9-10,21-22,29H,4-5,8,11-18H2,1-3H3,(H,24,25)
InChIKeyPZRFDPUNCFLBHS-UHFFFAOYSA-N
XLogP1.79
TPSA54.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.60
LogP ≤ 51.79
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-butyl-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-ethyl-1-methylguanidine
CID 111158739
1-(1,3-benzodioxol-5-ylmethyl)-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 111367922
2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
CID 111137569
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
methyl 4-[[N'-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111994004
N'-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-ethyl-2-azaspiro[4.4]nonane-2-carboximidamide
CID 111996519
1-[3-(cyclopropylmethoxy)propyl]-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-ethylguanidine
CID 111393153
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol
CID 129426117
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-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109384366
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]-3-ethyl-1-[(1-ethylpyrrolidin-2-yl)methyl]-1-methylguanidine?
The IUPAC name of 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-ethyl-1-[(1-ethylpyrrolidin-2-yl)methyl]-1-methylguanidine (CID 111991603) is 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-ethyl-1-[(1-ethylpyrrolidin-2-yl)methyl]-1-methylguanidine.
What is the SMILES notation for 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-ethyl-1-[(1-ethylpyrrolidin-2-yl)methyl]-1-methylguanidine?
The canonical SMILES for 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-ethyl-1-[(1-ethylpyrrolidin-2-yl)methyl]-1-methylguanidine is CCN/C(=N\CC(O)CN1CCc2ccccc2C1)N(C)CC1CCCN1CC.
What is the InChIKey of 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-ethyl-1-[(1-ethylpyrrolidin-2-yl)methyl]-1-methylguanidine?
The InChIKey is PZRFDPUNCFLBHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N5O/c1-4-24-23(26(3)17-21-11-8-13-28(21)5-2)25-15-22(29)18-27-14-12-19-9-6-7-10-20(19)16-27/h6-7,9-10,21-22,29H,4-5,8,11-18H2,1-3H3,(H,24,25).
What are the key properties of 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-ethyl-1-[(1-ethylpyrrolidin-2-yl)methyl]-1-methylguanidine?
2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-ethyl-1-[(1-ethylpyrrolidin-2-yl)methyl]-1-methylguanidine has a molecular weight of 401.60 g/mol, XLogP of 1.79, 8 rotatable bonds, 2 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]-3-ethyl-1-[(1-ethylpyrrolidin-2-yl)methyl]-1-methylguanidine is sourced from PubChem (CID 111991603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).