1,2-dimethyl-1-(2-phenoxyethyl)-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine

C22H32N4OS — CID 111274075

IUPAC1,2-dimethyl-1-(2-phenoxyethyl)-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine
SMILESC/N=C(/NCC1CCCN(Cc2cccs2)C1)N(C)CCOc1ccccc1
InChIInChI=1S/C22H32N4OS/c1-23-22(25(2)13-14-27-20-9-4-3-5-10-20)24-16-19-8-6-12-26(17-19)18-21-11-7-15-28-21/h3-5,7,9-11,15,19H,6,8,12-14,16-18H2,1-2H3,(H,23,24)
InChIKeyPHZDEJBYRNSNGP-UHFFFAOYSA-N
MW400.59 g/mol
LogP3.55
Rot. Bonds8

About 1,2-dimethyl-1-(2-phenoxyethyl)-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine

1,2-dimethyl-1-(2-phenoxyethyl)-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine (PubChem CID 111274075) has the molecular formula C22H32N4OS and a molecular weight of 400.59 g/mol. Its IUPAC name is 1,2-dimethyl-1-(2-phenoxyethyl)-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine.

Molecular Properties

Compound Name1,2-dimethyl-1-(2-phenoxyethyl)-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine
PubChem CID111274075
Molecular FormulaC22H32N4OS
Molecular Weight400.59 g/mol
Exact Mass400.23
IUPAC Name1,2-dimethyl-1-(2-phenoxyethyl)-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine
SMILESC/N=C(/NCC1CCCN(Cc2cccs2)C1)N(C)CCOc1ccccc1
InChIInChI=1S/C22H32N4OS/c1-23-22(25(2)13-14-27-20-9-4-3-5-10-20)24-16-19-8-6-12-26(17-19)18-21-11-7-15-28-21/h3-5,7,9-11,15,19H,6,8,12-14,16-18H2,1-2H3,(H,23,24)
InChIKeyPHZDEJBYRNSNGP-UHFFFAOYSA-N
XLogP3.55
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.59
LogP ≤ 53.55
H-Bond Donors ≤ 51
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

1-methyl-1-(2-phenoxyethyl)-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]urea
CID 60606352
1-methyl-1-(2-phenoxyethyl)-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]urea
CID 60604714
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide
CID 111286026
3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111273800
1-butyl-1,2-dimethyl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine
CID 111159195
N'-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
CID 119144654
1-cyclohexyl-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine
CID 110957380
N-methyl-N-[2-oxo-2-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methylamino]ethyl]benzamide
CID 49214789
3-(methoxymethyl)-N'-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]pyrrolidine-1-carboximidamide
CID 111736379
1-(2-ethoxyethyl)-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine
CID 111896323
2-methyl-1-(2-phenylethyl)-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide
CID 111136356
4-(3-methoxyphenyl)-N'-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111290894

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-1-(2-phenoxyethyl)-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine?
The IUPAC name of 1,2-dimethyl-1-(2-phenoxyethyl)-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine (CID 111274075) is 1,2-dimethyl-1-(2-phenoxyethyl)-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine.
What is the SMILES notation for 1,2-dimethyl-1-(2-phenoxyethyl)-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine?
The canonical SMILES for 1,2-dimethyl-1-(2-phenoxyethyl)-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine is C/N=C(/NCC1CCCN(Cc2cccs2)C1)N(C)CCOc1ccccc1.
What is the InChIKey of 1,2-dimethyl-1-(2-phenoxyethyl)-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine?
The InChIKey is PHZDEJBYRNSNGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4OS/c1-23-22(25(2)13-14-27-20-9-4-3-5-10-20)24-16-19-8-6-12-26(17-19)18-21-11-7-15-28-21/h3-5,7,9-11,15,19H,6,8,12-14,16-18H2,1-2H3,(H,23,24).
What are the key properties of 1,2-dimethyl-1-(2-phenoxyethyl)-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine?
1,2-dimethyl-1-(2-phenoxyethyl)-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine has a molecular weight of 400.59 g/mol, XLogP of 3.55, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-1-(2-phenoxyethyl)-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine is sourced from PubChem (CID 111274075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).