1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-methyl-3-(1-phenylpiperidin-4-yl)guanidine

C19H25ClN4OS — CID 119156125

IUPAC1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-methyl-3-(1-phenylpiperidin-4-yl)guanidine
SMILESC/N=C(\NCC(O)c1ccc(Cl)s1)NC1CCN(c2ccccc2)CC1
InChIInChI=1S/C19H25ClN4OS/c1-21-19(22-13-16(25)17-7-8-18(20)26-17)23-14-9-11-24(12-10-14)15-5-3-2-4-6-15/h2-8,14,16,25H,9-13H2,1H3,(H2,21,22,23)
InChIKeyWNYQMTDNAISSTJ-UHFFFAOYSA-N
MW392.96 g/mol
LogP3.27
Rot. Bonds5

About 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-methyl-3-(1-phenylpiperidin-4-yl)guanidine

1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-methyl-3-(1-phenylpiperidin-4-yl)guanidine (PubChem CID 119156125) has the molecular formula C19H25ClN4OS and a molecular weight of 392.96 g/mol. Its IUPAC name is 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-methyl-3-(1-phenylpiperidin-4-yl)guanidine.

Molecular Properties

Compound Name1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-methyl-3-(1-phenylpiperidin-4-yl)guanidine
PubChem CID119156125
Molecular FormulaC19H25ClN4OS
Molecular Weight392.96 g/mol
Exact Mass392.14
IUPAC Name1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-methyl-3-(1-phenylpiperidin-4-yl)guanidine
SMILESC/N=C(\NCC(O)c1ccc(Cl)s1)NC1CCN(c2ccccc2)CC1
InChIInChI=1S/C19H25ClN4OS/c1-21-19(22-13-16(25)17-7-8-18(20)26-17)23-14-9-11-24(12-10-14)15-5-3-2-4-6-15/h2-8,14,16,25H,9-13H2,1H3,(H2,21,22,23)
InChIKeyWNYQMTDNAISSTJ-UHFFFAOYSA-N
XLogP3.27
TPSA59.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.96
LogP ≤ 53.27
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

1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-cyclohexyl-2-methylguanidine;hydroiodide
CID 119139318
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-methyl-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)guanidine
CID 119156381
1-(2-ethylbutyl)-2-methyl-3-(1-phenylpiperidin-4-yl)guanidine
CID 111993567
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine
CID 119156239
1-(1-benzylpiperidin-4-yl)-2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide
CID 111495525
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-methyl-3-(thian-4-ylmethyl)guanidine;hydroiodide
CID 119158198
1-butan-2-yl-3-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-methylguanidine;hydroiodide
CID 119139270
2-methyl-1-[(1-methylpyrrol-2-yl)methyl]-3-(1-phenylpiperidin-4-yl)guanidine
CID 119155049
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-[(2-hydroxycyclopentyl)methyl]-2-methylguanidine;hydroiodide
CID 119155046
1-[2-[cyclopropyl(methyl)amino]propyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111910584
1-(1-benzylpiperidin-4-yl)-2-methyl-3-(2-methyl-3-morpholin-4-ylpropyl)guanidine
CID 111548951
1-(1-benzylpiperidin-4-yl)-2-methyl-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111790828

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-methyl-3-(1-phenylpiperidin-4-yl)guanidine?
The IUPAC name of 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-methyl-3-(1-phenylpiperidin-4-yl)guanidine (CID 119156125) is 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-methyl-3-(1-phenylpiperidin-4-yl)guanidine.
What is the SMILES notation for 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-methyl-3-(1-phenylpiperidin-4-yl)guanidine?
The canonical SMILES for 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-methyl-3-(1-phenylpiperidin-4-yl)guanidine is C/N=C(\NCC(O)c1ccc(Cl)s1)NC1CCN(c2ccccc2)CC1.
What is the InChIKey of 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-methyl-3-(1-phenylpiperidin-4-yl)guanidine?
The InChIKey is WNYQMTDNAISSTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN4OS/c1-21-19(22-13-16(25)17-7-8-18(20)26-17)23-14-9-11-24(12-10-14)15-5-3-2-4-6-15/h2-8,14,16,25H,9-13H2,1H3,(H2,21,22,23).
What are the key properties of 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-methyl-3-(1-phenylpiperidin-4-yl)guanidine?
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-methyl-3-(1-phenylpiperidin-4-yl)guanidine has a molecular weight of 392.96 g/mol, XLogP of 3.27, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-methyl-3-(1-phenylpiperidin-4-yl)guanidine is sourced from PubChem (CID 119156125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).