1-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine

C17H24N4OS — CID 111260135

IUPAC1-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
SMILESC/N=C(/NCc1ccc(NCCOC)cc1)NCc1cccs1
InChIInChI=1S/C17H24N4OS/c1-18-17(21-13-16-4-3-11-23-16)20-12-14-5-7-15(8-6-14)19-9-10-22-2/h3-8,11,19H,9-10,12-13H2,1-2H3,(H2,18,20,21)
InChIKeyYSHGYMFQNJRXCM-UHFFFAOYSA-N
MW332.47 g/mol
LogP2.67
Rot. Bonds8

About 1-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine

1-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine (PubChem CID 111260135) has the molecular formula C17H24N4OS and a molecular weight of 332.47 g/mol. Its IUPAC name is 1-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
PubChem CID111260135
Molecular FormulaC17H24N4OS
Molecular Weight332.47 g/mol
Exact Mass332.17
IUPAC Name1-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
SMILESC/N=C(/NCc1ccc(NCCOC)cc1)NCc1cccs1
InChIInChI=1S/C17H24N4OS/c1-18-17(21-13-16-4-3-11-23-16)20-12-14-5-7-15(8-6-14)19-9-10-22-2/h3-8,11,19H,9-10,12-13H2,1-2H3,(H2,18,20,21)
InChIKeyYSHGYMFQNJRXCM-UHFFFAOYSA-N
XLogP2.67
TPSA57.68 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 52.67
H-Bond Donors ≤ 53
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'}

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Related Compounds

1-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111258280
1-[(5-ethylthiophen-2-yl)methyl]-3-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111957520
1-butyl-3-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methylguanidine
CID 111151278
1-[2-(2-methoxyethoxy)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111257768
1-[2-(furan-2-yl)ethyl]-3-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methylguanidine
CID 111356338
methyl 4-[[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]methyl]benzoate;hydroiodide
CID 111162312
1-[[4-(2-methoxyethylamino)phenyl]methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine
CID 111410797
1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111257502
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111257510
1-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111617685
N-[4-[[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]methyl]phenyl]butanamide
CID 111259467
1-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111629077

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine?
The IUPAC name of 1-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine (CID 111260135) is 1-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine.
What is the SMILES notation for 1-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine?
The canonical SMILES for 1-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine is C/N=C(/NCc1ccc(NCCOC)cc1)NCc1cccs1.
What is the InChIKey of 1-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine?
The InChIKey is YSHGYMFQNJRXCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4OS/c1-18-17(21-13-16-4-3-11-23-16)20-12-14-5-7-15(8-6-14)19-9-10-22-2/h3-8,11,19H,9-10,12-13H2,1-2H3,(H2,18,20,21).
What are the key properties of 1-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine?
1-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine has a molecular weight of 332.47 g/mol, XLogP of 2.67, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine is sourced from PubChem (CID 111260135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).