1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide

C22H38IN5 — CID 111017832

IUPAC1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
SMILESCCCN1CCC(N/C(=N/C)NCC(C)N2CCc3ccccc3C2)CC1.I
InChIInChI=1S/C22H37N5.HI/c1-4-12-26-13-10-21(11-14-26)25-22(23-3)24-16-18(2)27-15-9-19-7-5-6-8-20(19)17-27;/h5-8,18,21H,4,9-17H2,1-3H3,(H2,23,24,25);1H
InChIKeyCXXOSDXQPACGPO-UHFFFAOYSA-N
MW499.49 g/mol
LogP3.09
Rot. Bonds6

About 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide

1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide (PubChem CID 111017832) has the molecular formula C22H38IN5 and a molecular weight of 499.49 g/mol. Its IUPAC name is 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
PubChem CID111017832
Molecular FormulaC22H38IN5
Molecular Weight499.49 g/mol
Exact Mass499.22
IUPAC Name1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
SMILESCCCN1CCC(N/C(=N/C)NCC(C)N2CCc3ccccc3C2)CC1.I
InChIInChI=1S/C22H37N5.HI/c1-4-12-26-13-10-21(11-14-26)25-22(23-3)24-16-18(2)27-15-9-19-7-5-6-8-20(19)17-27;/h5-8,18,21H,4,9-17H2,1-3H3,(H2,23,24,25);1H
InChIKeyCXXOSDXQPACGPO-UHFFFAOYSA-N
XLogP3.09
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.49
LogP ≤ 53.09
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(2,2-diphenylethyl)-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111019164
2-methyl-1-(1-propylpiperidin-4-yl)-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111791692
2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111017367
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-(2-ethoxyethyl)-2-methylguanidine
CID 111895485
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111317007
1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111827235
1-[2-(2,3-dihydroindol-1-yl)propyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111317938
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111018021
2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-(1-propylpiperidin-4-yl)guanidine
CID 111019781
2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111019780
1-(cyclopropylmethyl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-2-methylguanidine;hydroiodide
CID 111867315
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111705495

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide (CID 111017832) is 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide is CCCN1CCC(N/C(=N/C)NCC(C)N2CCc3ccccc3C2)CC1.I.
What is the InChIKey of 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
The InChIKey is CXXOSDXQPACGPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N5.HI/c1-4-12-26-13-10-21(11-14-26)25-22(23-3)24-16-18(2)27-15-9-19-7-5-6-8-20(19)17-27;/h5-8,18,21H,4,9-17H2,1-3H3,(H2,23,24,25);1H.
What are the key properties of 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide has a molecular weight of 499.49 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide is sourced from PubChem (CID 111017832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).