1-[7-(dimethylamino)heptyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide

C20H37IN4O — CID 111251542

IUPAC1-[7-(dimethylamino)heptyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OC)c1)NCCCCCCCN(C)C.I
InChIInChI=1S/C20H36N4O.HI/c1-5-21-20(22-14-9-7-6-8-10-15-24(2)3)23-17-18-12-11-13-19(16-18)25-4;/h11-13,16H,5-10,14-15,17H2,1-4H3,(H2,21,22,23);1H
InChIKeySBVCPNTWDLWLCH-UHFFFAOYSA-N
MW476.45 g/mol
LogP3.88
Rot. Bonds12

About 1-[7-(dimethylamino)heptyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide

1-[7-(dimethylamino)heptyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111251542) has the molecular formula C20H37IN4O and a molecular weight of 476.45 g/mol. Its IUPAC name is 1-[7-(dimethylamino)heptyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[7-(dimethylamino)heptyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111251542
Molecular FormulaC20H37IN4O
Molecular Weight476.45 g/mol
Exact Mass476.20
IUPAC Name1-[7-(dimethylamino)heptyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OC)c1)NCCCCCCCN(C)C.I
InChIInChI=1S/C20H36N4O.HI/c1-5-21-20(22-14-9-7-6-8-10-15-24(2)3)23-17-18-12-11-13-19(16-18)25-4;/h11-13,16H,5-10,14-15,17H2,1-4H3,(H2,21,22,23);1H
InChIKeySBVCPNTWDLWLCH-UHFFFAOYSA-N
XLogP3.88
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.45
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-ethyl-3-(5-methoxypentyl)-2-[(3-methoxyphenyl)methyl]guanidine
CID 111251257
1-[2-[butyl(methyl)amino]ethyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111783347
2-[(3,4-dimethoxyphenyl)methyl]-1-[7-(dimethylamino)heptyl]-3-ethylguanidine
CID 111202848
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-propylguanidine
CID 111225399
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
CID 111250393
2-benzyl-1-ethyl-3-[3-(3-methoxyphenyl)propyl]guanidine;hydroiodide
CID 110954367
1-ethyl-2,3-bis[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111249108
1-(2-ethoxyethyl)-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 75420924
2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-[(3-methoxyphenyl)methyl]guanidine
CID 111249359
2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-(4-ethoxybutyl)-3-ethylguanidine
CID 111946139
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-(3-propan-2-yloxypropyl)guanidine
CID 111246563
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[3-(3-methoxyphenyl)propyl]guanidine
CID 111184168

Frequently Asked Questions

What is the IUPAC name of 1-[7-(dimethylamino)heptyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[7-(dimethylamino)heptyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide (CID 111251542) is 1-[7-(dimethylamino)heptyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[7-(dimethylamino)heptyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[7-(dimethylamino)heptyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(OC)c1)NCCCCCCCN(C)C.I.
What is the InChIKey of 1-[7-(dimethylamino)heptyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is SBVCPNTWDLWLCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N4O.HI/c1-5-21-20(22-14-9-7-6-8-10-15-24(2)3)23-17-18-12-11-13-19(16-18)25-4;/h11-13,16H,5-10,14-15,17H2,1-4H3,(H2,21,22,23);1H.
What are the key properties of 1-[7-(dimethylamino)heptyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide?
1-[7-(dimethylamino)heptyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 476.45 g/mol, XLogP of 3.88, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(dimethylamino)heptyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111251542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).