1-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine

C21H30N4OS — CID 111766477

IUPAC1-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
SMILESC/N=C(\NCCc1cccs1)NCc1ccc(CN2CCC(O)CC2)cc1
InChIInChI=1S/C21H30N4OS/c1-22-21(23-11-8-20-3-2-14-27-20)24-15-17-4-6-18(7-5-17)16-25-12-9-19(26)10-13-25/h2-7,14,19,26H,8-13,15-16H2,1H3,(H2,22,23,24)
InChIKeyOCKVNXKMVBWYLH-UHFFFAOYSA-N
MW386.57 g/mol
LogP2.61
Rot. Bonds7

About 1-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine

1-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine (PubChem CID 111766477) has the molecular formula C21H30N4OS and a molecular weight of 386.57 g/mol. Its IUPAC name is 1-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine.

Molecular Properties

Compound Name1-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
PubChem CID111766477
Molecular FormulaC21H30N4OS
Molecular Weight386.57 g/mol
Exact Mass386.21
IUPAC Name1-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
SMILESC/N=C(\NCCc1cccs1)NCc1ccc(CN2CCC(O)CC2)cc1
InChIInChI=1S/C21H30N4OS/c1-22-21(23-11-8-20-3-2-14-27-20)24-15-17-4-6-18(7-5-17)16-25-12-9-19(26)10-13-25/h2-7,14,19,26H,8-13,15-16H2,1H3,(H2,22,23,24)
InChIKeyOCKVNXKMVBWYLH-UHFFFAOYSA-N
XLogP2.61
TPSA59.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.57
LogP ≤ 52.61
H-Bond Donors ≤ 53
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-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111349253
1-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111350361
1-ethyl-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111766489
1-benzyl-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 110954188
1-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 111758533
1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111350737
1-(3-butoxypropyl)-3-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-2-methylguanidine
CID 111763953
1-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111762074
2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111349710
2-methyl-1-[(4-piperidin-1-ylsulfonylphenyl)methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111351379
2-methyl-1-(2-thiophen-2-ylethyl)-3-(thiophen-3-ylmethyl)guanidine
CID 111349622
1-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111760931

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine?
The IUPAC name of 1-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine (CID 111766477) is 1-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine.
What is the SMILES notation for 1-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine?
The canonical SMILES for 1-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine is C/N=C(\NCCc1cccs1)NCc1ccc(CN2CCC(O)CC2)cc1.
What is the InChIKey of 1-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine?
The InChIKey is OCKVNXKMVBWYLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4OS/c1-22-21(23-11-8-20-3-2-14-27-20)24-15-17-4-6-18(7-5-17)16-25-12-9-19(26)10-13-25/h2-7,14,19,26H,8-13,15-16H2,1H3,(H2,22,23,24).
What are the key properties of 1-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine?
1-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine has a molecular weight of 386.57 g/mol, XLogP of 2.61, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine is sourced from PubChem (CID 111766477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).