2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine

C18H27N5S — CID 111523740

IUPAC2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(CN(C)C)c1)NCc1ncc(C)s1
InChIInChI=1S/C18H27N5S/c1-5-19-18(22-12-17-20-10-14(2)24-17)21-11-15-7-6-8-16(9-15)13-23(3)4/h6-10H,5,11-13H2,1-4H3,(H2,19,21,22)
InChIKeyIJXDICHWGKNIPW-UHFFFAOYSA-N
MW345.52 g/mol
LogP2.77
Rot. Bonds7

About 2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine

2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine (PubChem CID 111523740) has the molecular formula C18H27N5S and a molecular weight of 345.52 g/mol. Its IUPAC name is 2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine.

Molecular Properties

Compound Name2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
PubChem CID111523740
Molecular FormulaC18H27N5S
Molecular Weight345.52 g/mol
Exact Mass345.20
IUPAC Name2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(CN(C)C)c1)NCc1ncc(C)s1
InChIInChI=1S/C18H27N5S/c1-5-19-18(22-12-17-20-10-14(2)24-17)21-11-15-7-6-8-16(9-15)13-23(3)4/h6-10H,5,11-13H2,1-4H3,(H2,19,21,22)
InChIKeyIJXDICHWGKNIPW-UHFFFAOYSA-N
XLogP2.77
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.52
LogP ≤ 52.77
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'}

Analyze 2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine
CID 111524960
1-ethyl-2-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111524797
3-[[[ethylamino-[(5-methyl-1,3-thiazol-2-yl)methylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111522848
1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111522283
2-[[3-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111535508
1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111523174
2-[3-[[[ethylamino-[(5-methyl-1,3-thiazol-2-yl)methylamino]methylidene]amino]methyl]phenoxy]acetamide
CID 111985247
2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[(5-ethylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111957786
1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111524919
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111511763
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine
CID 111592475
1-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111524651

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine?
The IUPAC name of 2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine (CID 111523740) is 2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine.
What is the SMILES notation for 2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine?
The canonical SMILES for 2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine is CCN/C(=N\Cc1cccc(CN(C)C)c1)NCc1ncc(C)s1.
What is the InChIKey of 2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine?
The InChIKey is IJXDICHWGKNIPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5S/c1-5-19-18(22-12-17-20-10-14(2)24-17)21-11-15-7-6-8-16(9-15)13-23(3)4/h6-10H,5,11-13H2,1-4H3,(H2,19,21,22).
What are the key properties of 2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine?
2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine has a molecular weight of 345.52 g/mol, XLogP of 2.77, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine is sourced from PubChem (CID 111523740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).