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

C22H38N4O2 — CID 111990945

IUPAC2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)guanidine
SMILESCCN/C(=N\CC(O)CN1CCc2ccccc2C1)NCC(OC)C(C)(C)C
InChIInChI=1S/C22H38N4O2/c1-6-23-21(25-14-20(28-5)22(2,3)4)24-13-19(27)16-26-12-11-17-9-7-8-10-18(17)15-26/h7-10,19-20,27H,6,11-16H2,1-5H3,(H2,23,24,25)
InChIKeyBPAWRKHJVOYKAT-UHFFFAOYSA-N
MW390.57 g/mol
LogP2.02
Rot. Bonds8

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

2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)guanidine (PubChem CID 111990945) has the molecular formula C22H38N4O2 and a molecular weight of 390.57 g/mol. Its IUPAC name is 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)guanidine.

Molecular Properties

Compound Name2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)guanidine
PubChem CID111990945
Molecular FormulaC22H38N4O2
Molecular Weight390.57 g/mol
Exact Mass390.30
IUPAC Name2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)guanidine
SMILESCCN/C(=N\CC(O)CN1CCc2ccccc2C1)NCC(OC)C(C)(C)C
InChIInChI=1S/C22H38N4O2/c1-6-23-21(25-14-20(28-5)22(2,3)4)24-13-19(27)16-26-12-11-17-9-7-8-10-18(17)15-26/h7-10,19-20,27H,6,11-16H2,1-5H3,(H2,23,24,25)
InChIKeyBPAWRKHJVOYKAT-UHFFFAOYSA-N
XLogP2.02
TPSA69.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.57
LogP ≤ 52.02
H-Bond Donors ≤ 53
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

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-prop-2-enylguanidine
CID 110980229
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-(2-phenylmethoxyethyl)guanidine
CID 111991629
2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-ethyl-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111418798
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-(oxolan-2-ylmethyl)guanidine
CID 111137569
2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-[1-(2,5-dimethoxyphenyl)ethyl]-3-ethylguanidine;hydroiodide
CID 111378391
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111315446
methyl 4-[[N'-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111994004
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-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide
CID 111990466

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)guanidine?
The IUPAC name of 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)guanidine (CID 111990945) is 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)guanidine.
What is the SMILES notation for 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)guanidine?
The canonical SMILES for 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)guanidine is CCN/C(=N\CC(O)CN1CCc2ccccc2C1)NCC(OC)C(C)(C)C.
What is the InChIKey of 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)guanidine?
The InChIKey is BPAWRKHJVOYKAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N4O2/c1-6-23-21(25-14-20(28-5)22(2,3)4)24-13-19(27)16-26-12-11-17-9-7-8-10-18(17)15-26/h7-10,19-20,27H,6,11-16H2,1-5H3,(H2,23,24,25).
What are the key properties of 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)guanidine?
2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)guanidine has a molecular weight of 390.57 g/mol, XLogP of 2.02, 8 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-methoxy-3,3-dimethylbutyl)guanidine is sourced from PubChem (CID 111990945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).