2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide

C23H31IN4O2 — CID 111271384

IUPAC2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide
SMILESCCN/C(=N\CC(=O)N1CCc2ccccc2C1)N(C)Cc1ccc(OC)cc1.I
InChIInChI=1S/C23H30N4O2.HI/c1-4-24-23(26(2)16-18-9-11-21(29-3)12-10-18)25-15-22(28)27-14-13-19-7-5-6-8-20(19)17-27;/h5-12H,4,13-17H2,1-3H3,(H,24,25);1H
InChIKeyDWXAVGLPLYTBDU-UHFFFAOYSA-N
MW522.43 g/mol
LogP3.30
Rot. Bonds6

About 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide

2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide (PubChem CID 111271384) has the molecular formula C23H31IN4O2 and a molecular weight of 522.43 g/mol. Its IUPAC name is 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide
PubChem CID111271384
Molecular FormulaC23H31IN4O2
Molecular Weight522.43 g/mol
Exact Mass522.15
IUPAC Name2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide
SMILESCCN/C(=N\CC(=O)N1CCc2ccccc2C1)N(C)Cc1ccc(OC)cc1.I
InChIInChI=1S/C23H30N4O2.HI/c1-4-24-23(26(2)16-18-9-11-21(29-3)12-10-18)25-15-22(28)27-14-13-19-7-5-6-8-20(19)17-27;/h5-12H,4,13-17H2,1-3H3,(H,24,25);1H
InChIKeyDWXAVGLPLYTBDU-UHFFFAOYSA-N
XLogP3.30
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.43
LogP ≤ 53.30
H-Bond Donors ≤ 51
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

3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111272754
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine
CID 111171242
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine;hydroiodide
CID 109455565
2-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide
CID 111272890
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109497151
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-diethylguanidine;hydroiodide
CID 110930588
2-[[[benzyl(methyl)amino]-(ethylamino)methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
CID 110950631
N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-ethyl-3-(4-methoxyphenyl)pyrrolidine-1-carboximidamide
CID 111732151
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111680009
2-[[3,4-dihydro-1H-isoquinolin-2-yl(ethylamino)methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 110946582
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-[3-(4-methoxyphenyl)butyl]guanidine;hydroiodide
CID 111641827
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111098108

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide?
The IUPAC name of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide (CID 111271384) is 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide.
What is the SMILES notation for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide?
The canonical SMILES for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide is CCN/C(=N\CC(=O)N1CCc2ccccc2C1)N(C)Cc1ccc(OC)cc1.I.
What is the InChIKey of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide?
The InChIKey is DWXAVGLPLYTBDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O2.HI/c1-4-24-23(26(2)16-18-9-11-21(29-3)12-10-18)25-15-22(28)27-14-13-19-7-5-6-8-20(19)17-27;/h5-12H,4,13-17H2,1-3H3,(H,24,25);1H.
What are the key properties of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide?
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide has a molecular weight of 522.43 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide is sourced from PubChem (CID 111271384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).