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

C17H31IN4 — CID 111178913

IUPAC2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(CN(C)C)c1)NCC(C)C.I
InChIInChI=1S/C17H30N4.HI/c1-6-18-17(19-11-14(2)3)20-12-15-8-7-9-16(10-15)13-21(4)5;/h7-10,14H,6,11-13H2,1-5H3,(H2,18,19,20);1H
InChIKeyYZKFBMHYWLQLPC-UHFFFAOYSA-N
MW418.37 g/mol
LogP3.08
Rot. Bonds7

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

2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide (PubChem CID 111178913) has the molecular formula C17H31IN4 and a molecular weight of 418.37 g/mol. Its IUPAC name is 2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide
PubChem CID111178913
Molecular FormulaC17H31IN4
Molecular Weight418.37 g/mol
Exact Mass418.16
IUPAC Name2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(CN(C)C)c1)NCC(C)C.I
InChIInChI=1S/C17H30N4.HI/c1-6-18-17(19-11-14(2)3)20-12-15-8-7-9-16(10-15)13-21(4)5;/h7-10,14H,6,11-13H2,1-5H3,(H2,18,19,20);1H
InChIKeyYZKFBMHYWLQLPC-UHFFFAOYSA-N
XLogP3.08
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.37
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-ethylbutyl)guanidine;hydroiodide
CID 111891714
2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111343426
2-[[3-(dimethylamino)phenyl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111180678
2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111931647
1-(cyclopropylmethyl)-2-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine;hydroiodide
CID 111870241
1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-2-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine;hydroiodide
CID 109495242
2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111396586
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-(2-methylpropyl)guanidine
CID 111180513
2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111012252
N-[3-[[[ethylamino-(2-methylpropylamino)methylidene]amino]methyl]phenyl]acetamide;hydroiodide
CID 111178511
2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-(2-ethoxyethyl)-3-ethylguanidine
CID 111896807
2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111626165

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide?
The IUPAC name of 2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide (CID 111178913) is 2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide is CCN/C(=N\Cc1cccc(CN(C)C)c1)NCC(C)C.I.
What is the InChIKey of 2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide?
The InChIKey is YZKFBMHYWLQLPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4.HI/c1-6-18-17(19-11-14(2)3)20-12-15-8-7-9-16(10-15)13-21(4)5;/h7-10,14H,6,11-13H2,1-5H3,(H2,18,19,20);1H.
What are the key properties of 2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide?
2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide has a molecular weight of 418.37 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111178913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).