2-benzyl-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1,1-dimethylguanidine

C22H30N4O — CID 111056321

IUPAC2-benzyl-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1,1-dimethylguanidine
SMILESCN(C)/C(=N\Cc1ccccc1)NCC(O)CN1CCc2ccccc2C1
InChIInChI=1S/C22H30N4O/c1-25(2)22(23-14-18-8-4-3-5-9-18)24-15-21(27)17-26-13-12-19-10-6-7-11-20(19)16-26/h3-11,21,27H,12-17H2,1-2H3,(H,23,24)
InChIKeyXJPKWWCYMYTPTN-UHFFFAOYSA-N
MW366.51 g/mol
LogP2.11
Rot. Bonds6

About 2-benzyl-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1,1-dimethylguanidine

2-benzyl-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1,1-dimethylguanidine (PubChem CID 111056321) has the molecular formula C22H30N4O and a molecular weight of 366.51 g/mol. Its IUPAC name is 2-benzyl-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1,1-dimethylguanidine.

Molecular Properties

Compound Name2-benzyl-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1,1-dimethylguanidine
PubChem CID111056321
Molecular FormulaC22H30N4O
Molecular Weight366.51 g/mol
Exact Mass366.24
IUPAC Name2-benzyl-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1,1-dimethylguanidine
SMILESCN(C)/C(=N\Cc1ccccc1)NCC(O)CN1CCc2ccccc2C1
InChIInChI=1S/C22H30N4O/c1-25(2)22(23-14-18-8-4-3-5-9-18)24-15-21(27)17-26-13-12-19-10-6-7-11-20(19)16-26/h3-11,21,27H,12-17H2,1-2H3,(H,23,24)
InChIKeyXJPKWWCYMYTPTN-UHFFFAOYSA-N
XLogP2.11
TPSA51.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 52.11
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'}

Analyze 2-benzyl-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1,1-dimethylguanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-benzyl-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-ethylguanidine
CID 110952560
2-benzyl-3-(2,2-difluoroethyl)-1,1-dimethylguanidine;hydroiodide
CID 111757669
2-benzyl-1,1-dimethyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111036891
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;sulfane
CID 162003399
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 39238520
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(pyridin-3-ylmethyl)urea
CID 110893301
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-phenoxyacetamide
CID 90328743
1-butyl-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-ethyl-1-methylguanidine
CID 111158739
1-(cyclopropylamino)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 43165764
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,3-dihydroindole-1-carboxamide
CID 142428204
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(2-pyrrol-1-ylethyl)urea
CID 111970004
(E)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(methylamino)-2-(methyliminomethyl)prop-2-enamide
CID 126546045

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1,1-dimethylguanidine?
The IUPAC name of 2-benzyl-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1,1-dimethylguanidine (CID 111056321) is 2-benzyl-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1,1-dimethylguanidine.
What is the SMILES notation for 2-benzyl-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1,1-dimethylguanidine?
The canonical SMILES for 2-benzyl-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1,1-dimethylguanidine is CN(C)/C(=N\Cc1ccccc1)NCC(O)CN1CCc2ccccc2C1.
What is the InChIKey of 2-benzyl-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1,1-dimethylguanidine?
The InChIKey is XJPKWWCYMYTPTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O/c1-25(2)22(23-14-18-8-4-3-5-9-18)24-15-21(27)17-26-13-12-19-10-6-7-11-20(19)16-26/h3-11,21,27H,12-17H2,1-2H3,(H,23,24).
What are the key properties of 2-benzyl-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1,1-dimethylguanidine?
2-benzyl-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1,1-dimethylguanidine has a molecular weight of 366.51 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1,1-dimethylguanidine is sourced from PubChem (CID 111056321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).