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

C16H29IN4 — CID 111180678

IUPAC2-[[3-(dimethylamino)phenyl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(N(C)C)c1)NCC(C)C.I
InChIInChI=1S/C16H28N4.HI/c1-6-17-16(18-11-13(2)3)19-12-14-8-7-9-15(10-14)20(4)5;/h7-10,13H,6,11-12H2,1-5H3,(H2,17,18,19);1H
InChIKeyPIPQEEUNRGGWLF-UHFFFAOYSA-N
MW404.34 g/mol
LogP3.08
Rot. Bonds6

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

2-[[3-(dimethylamino)phenyl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide (PubChem CID 111180678) has the molecular formula C16H29IN4 and a molecular weight of 404.34 g/mol. Its IUPAC name is 2-[[3-(dimethylamino)phenyl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[3-(dimethylamino)phenyl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide
PubChem CID111180678
Molecular FormulaC16H29IN4
Molecular Weight404.34 g/mol
Exact Mass404.14
IUPAC Name2-[[3-(dimethylamino)phenyl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(N(C)C)c1)NCC(C)C.I
InChIInChI=1S/C16H28N4.HI/c1-6-17-16(18-11-13(2)3)19-12-14-8-7-9-15(10-14)20(4)5;/h7-10,13H,6,11-12H2,1-5H3,(H2,17,18,19);1H
InChIKeyPIPQEEUNRGGWLF-UHFFFAOYSA-N
XLogP3.08
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.34
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111178913
2-[[3-(dimethylamino)phenyl]methyl]-1-ethyl-3-propylguanidine
CID 111225671
2-[[3-(dimethylamino)phenyl]methyl]-1-(2-methylpropyl)guanidine
CID 111045598
2-[[3-(dimethylamino)phenyl]methyl]-1-ethyl-3-[(4-methylphenyl)methyl]guanidine
CID 111243677
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-(2-methylpropyl)guanidine
CID 111180513
N-[3-[[[ethylamino-(2-methylpropylamino)methylidene]amino]methyl]phenyl]acetamide;hydroiodide
CID 111178511
2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111179400
1-(2,2-diethyl-4-hydroxybutyl)-2-[[3-(dimethylamino)phenyl]methyl]-3-ethylguanidine
CID 111716610
2-[[3-(dimethylamino)phenyl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide
CID 111222218
2-[[3-(dimethylamino)phenyl]methyl]-1-ethyl-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111183669
2-[[3-(dimethylamino)phenyl]methyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine
CID 111396383
2-[[3-(dimethylamino)phenyl]methyl]-1-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide
CID 111946170

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(dimethylamino)phenyl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide?
The IUPAC name of 2-[[3-(dimethylamino)phenyl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide (CID 111180678) is 2-[[3-(dimethylamino)phenyl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[3-(dimethylamino)phenyl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[3-(dimethylamino)phenyl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide is CCN/C(=N\Cc1cccc(N(C)C)c1)NCC(C)C.I.
What is the InChIKey of 2-[[3-(dimethylamino)phenyl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide?
The InChIKey is PIPQEEUNRGGWLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4.HI/c1-6-17-16(18-11-13(2)3)19-12-14-8-7-9-15(10-14)20(4)5;/h7-10,13H,6,11-12H2,1-5H3,(H2,17,18,19);1H.
What are the key properties of 2-[[3-(dimethylamino)phenyl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide?
2-[[3-(dimethylamino)phenyl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide has a molecular weight of 404.34 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(dimethylamino)phenyl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111180678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).