1-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide

C19H30IN5S — CID 111523098

IUPAC1-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
SMILESCCc1ccc(C(CN/C(=N/C)NCc2ncc(C)s2)N(C)C)cc1.I
InChIInChI=1S/C19H29N5S.HI/c1-6-15-7-9-16(10-8-15)17(24(4)5)12-22-19(20-3)23-13-18-21-11-14(2)25-18;/h7-11,17H,6,12-13H2,1-5H3,(H2,20,22,23);1H
InChIKeyPDQODWHMFRZDKV-UHFFFAOYSA-N
MW487.46 g/mol
LogP3.60
Rot. Bonds7

About 1-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide

1-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111523098) has the molecular formula C19H30IN5S and a molecular weight of 487.46 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
PubChem CID111523098
Molecular FormulaC19H30IN5S
Molecular Weight487.46 g/mol
Exact Mass487.13
IUPAC Name1-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
SMILESCCc1ccc(C(CN/C(=N/C)NCc2ncc(C)s2)N(C)C)cc1.I
InChIInChI=1S/C19H29N5S.HI/c1-6-15-7-9-16(10-8-15)17(24(4)5)12-22-19(20-3)23-13-18-21-11-14(2)25-18;/h7-11,17H,6,12-13H2,1-5H3,(H2,20,22,23);1H
InChIKeyPDQODWHMFRZDKV-UHFFFAOYSA-N
XLogP3.60
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.46
LogP ≤ 53.60
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-[2-(diethylamino)-2-[4-(trifluoromethyl)phenyl]ethyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111525423
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111524021
1-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111706908
2-methyl-1-(2-methylpropyl)-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111511667
1-ethyl-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111522316
1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine
CID 111535110
ethyl 4-[[[N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]methyl]benzoate
CID 111522444
1-[(4-tert-butylphenyl)methyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111523609
1-butan-2-yl-3-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 110945097
1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine
CID 111791382
2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide
CID 111492533
2-methyl-1-[(4-methylsulfanylphenyl)methyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111523351

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide (CID 111523098) is 1-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide is CCc1ccc(C(CN/C(=N/C)NCc2ncc(C)s2)N(C)C)cc1.I.
What is the InChIKey of 1-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is PDQODWHMFRZDKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5S.HI/c1-6-15-7-9-16(10-8-15)17(24(4)5)12-22-19(20-3)23-13-18-21-11-14(2)25-18;/h7-11,17H,6,12-13H2,1-5H3,(H2,20,22,23);1H.
What are the key properties of 1-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?
1-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 487.46 g/mol, XLogP of 3.60, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111523098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).