1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine

C20H30N4OS — CID 111704052

IUPAC1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine
SMILESC/N=C(/NCc1cccc(OCCN(C)C)c1)NCC(C)c1ccsc1
InChIInChI=1S/C20H30N4OS/c1-16(18-8-11-26-15-18)13-22-20(21-2)23-14-17-6-5-7-19(12-17)25-10-9-24(3)4/h5-8,11-12,15-16H,9-10,13-14H2,1-4H3,(H2,21,22,23)
InChIKeyLOXOSXVLAKPYHQ-UHFFFAOYSA-N
MW374.55 g/mol
LogP3.16
Rot. Bonds9

About 1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine

1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine (PubChem CID 111704052) has the molecular formula C20H30N4OS and a molecular weight of 374.55 g/mol. Its IUPAC name is 1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine.

Molecular Properties

Compound Name1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine
PubChem CID111704052
Molecular FormulaC20H30N4OS
Molecular Weight374.55 g/mol
Exact Mass374.21
IUPAC Name1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine
SMILESC/N=C(/NCc1cccc(OCCN(C)C)c1)NCC(C)c1ccsc1
InChIInChI=1S/C20H30N4OS/c1-16(18-8-11-26-15-18)13-22-20(21-2)23-14-17-6-5-7-19(12-17)25-10-9-24(3)4/h5-8,11-12,15-16H,9-10,13-14H2,1-4H3,(H2,21,22,23)
InChIKeyLOXOSXVLAKPYHQ-UHFFFAOYSA-N
XLogP3.16
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.55
LogP ≤ 53.16
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'}

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Related Compounds

2-methyl-1-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-(2-thiophen-3-ylpropyl)guanidine
CID 111703742
2-methyl-1-[(3-methylphenyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111703623
1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 110976938
1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111245291
1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 110973110
2-methyl-1-[(2-phenylmethoxy-4-pyridinyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine
CID 111703478
1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111402223
2-methyl-1-[(2-phenylmethoxy-4-pyridinyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111703477
2-methyl-1-[[3-(2-methylpropoxy)phenyl]methyl]-3-(thiophen-3-ylmethyl)guanidine
CID 111941093
1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111941260
1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111403692
2-methyl-1-[(4-propan-2-yloxyphenyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111702651

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine?
The IUPAC name of 1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine (CID 111704052) is 1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine.
What is the SMILES notation for 1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine?
The canonical SMILES for 1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine is C/N=C(/NCc1cccc(OCCN(C)C)c1)NCC(C)c1ccsc1.
What is the InChIKey of 1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine?
The InChIKey is LOXOSXVLAKPYHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4OS/c1-16(18-8-11-26-15-18)13-22-20(21-2)23-14-17-6-5-7-19(12-17)25-10-9-24(3)4/h5-8,11-12,15-16H,9-10,13-14H2,1-4H3,(H2,21,22,23).
What are the key properties of 1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine?
1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine has a molecular weight of 374.55 g/mol, XLogP of 3.16, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine is sourced from PubChem (CID 111704052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).