1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide

C24H35IN4O2 — CID 111201379

IUPAC1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(OC)c(OC)c1)NCC(C)(C)N1CCc2ccccc2C1.I
InChIInChI=1S/C24H34N4O2.HI/c1-24(2,28-13-12-19-8-6-7-9-20(19)16-28)17-27-23(25-3)26-15-18-10-11-21(29-4)22(14-18)30-5;/h6-11,14H,12-13,15-17H2,1-5H3,(H2,25,26,27);1H
InChIKeyVDYBAGNKLNYQIG-UHFFFAOYSA-N
MW538.47 g/mol
LogP3.82
Rot. Bonds7

About 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide

1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111201379) has the molecular formula C24H35IN4O2 and a molecular weight of 538.47 g/mol. Its IUPAC name is 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111201379
Molecular FormulaC24H35IN4O2
Molecular Weight538.47 g/mol
Exact Mass538.18
IUPAC Name1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(OC)c(OC)c1)NCC(C)(C)N1CCc2ccccc2C1.I
InChIInChI=1S/C24H34N4O2.HI/c1-24(2,28-13-12-19-8-6-7-9-20(19)16-28)17-27-23(25-3)26-15-18-10-11-21(29-4)22(14-18)30-5;/h6-11,14H,12-13,15-17H2,1-5H3,(H2,25,26,27);1H
InChIKeyVDYBAGNKLNYQIG-UHFFFAOYSA-N
XLogP3.82
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.47
LogP ≤ 53.82
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111201189
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine
CID 111200498
1-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine
CID 111784618
1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111201391
1-(2,3-dihydro-1H-inden-5-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111201457
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine
CID 111202606
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-(naphthalen-2-ylmethyl)guanidine;hydroiodide
CID 111200735
1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111315267
1-[2-(2,3-dihydroindol-1-yl)propyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine
CID 111201778
1-[(3-methoxy-4-propoxyphenyl)methyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111315408
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine
CID 109430287
N-[2-methoxy-5-[[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 111320055

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide (CID 111201379) is 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide is C/N=C(\NCc1ccc(OC)c(OC)c1)NCC(C)(C)N1CCc2ccccc2C1.I.
What is the InChIKey of 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is VDYBAGNKLNYQIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O2.HI/c1-24(2,28-13-12-19-8-6-7-9-20(19)16-28)17-27-23(25-3)26-15-18-10-11-21(29-4)22(14-18)30-5;/h6-11,14H,12-13,15-17H2,1-5H3,(H2,25,26,27);1H.
What are the key properties of 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 538.47 g/mol, XLogP of 3.82, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111201379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).