2-[[3-(dimethylamino)phenyl]methyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide

C19H36IN5O — CID 111651001

IUPAC2-[[3-(dimethylamino)phenyl]methyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(N(C)C)c1)NCCN(C)CCCOC.I
InChIInChI=1S/C19H35N5O.HI/c1-6-20-19(21-11-13-24(4)12-8-14-25-5)22-16-17-9-7-10-18(15-17)23(2)3;/h7,9-10,15H,6,8,11-14,16H2,1-5H3,(H2,20,21,22);1H
InChIKeyCFJIKVPTKCNOFI-UHFFFAOYSA-N
MW477.44 g/mol
LogP2.39
Rot. Bonds11

About 2-[[3-(dimethylamino)phenyl]methyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide

2-[[3-(dimethylamino)phenyl]methyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide (PubChem CID 111651001) has the molecular formula C19H36IN5O and a molecular weight of 477.44 g/mol. Its IUPAC name is 2-[[3-(dimethylamino)phenyl]methyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[3-(dimethylamino)phenyl]methyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide
PubChem CID111651001
Molecular FormulaC19H36IN5O
Molecular Weight477.44 g/mol
Exact Mass477.20
IUPAC Name2-[[3-(dimethylamino)phenyl]methyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(N(C)C)c1)NCCN(C)CCCOC.I
InChIInChI=1S/C19H35N5O.HI/c1-6-20-19(21-11-13-24(4)12-8-14-25-5)22-16-17-9-7-10-18(15-17)23(2)3;/h7,9-10,15H,6,8,11-14,16H2,1-5H3,(H2,20,21,22);1H
InChIKeyCFJIKVPTKCNOFI-UHFFFAOYSA-N
XLogP2.39
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.44
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine
CID 111650630
1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111652066
N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-[2-[3-methoxypropyl(methyl)amino]ethylamino]methylidene]amino]methyl]benzamide
CID 111652128
N-tert-butyl-3-[[[ethylamino-[2-[3-methoxypropyl(methyl)amino]ethylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111652873
1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111652618
1-[2-[butyl(methyl)amino]ethyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111783347
2-[(4-bromophenyl)methyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide
CID 111977707
2-[[3-(dimethylamino)phenyl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide
CID 111222218
1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111652822
N-[3-[[[ethylamino-[2-[3-methoxypropyl(methyl)amino]ethylamino]methylidene]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide
CID 111651491
2-[[3-(dimethylamino)phenyl]methyl]-1-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide
CID 111946170
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide
CID 111652099

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(dimethylamino)phenyl]methyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide?
The IUPAC name of 2-[[3-(dimethylamino)phenyl]methyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide (CID 111651001) is 2-[[3-(dimethylamino)phenyl]methyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[[3-(dimethylamino)phenyl]methyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-[[3-(dimethylamino)phenyl]methyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(N(C)C)c1)NCCN(C)CCCOC.I.
What is the InChIKey of 2-[[3-(dimethylamino)phenyl]methyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide?
The InChIKey is CFJIKVPTKCNOFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N5O.HI/c1-6-20-19(21-11-13-24(4)12-8-14-25-5)22-16-17-9-7-10-18(15-17)23(2)3;/h7,9-10,15H,6,8,11-14,16H2,1-5H3,(H2,20,21,22);1H.
What are the key properties of 2-[[3-(dimethylamino)phenyl]methyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide?
2-[[3-(dimethylamino)phenyl]methyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide has a molecular weight of 477.44 g/mol, XLogP of 2.39, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(dimethylamino)phenyl]methyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111651001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).