1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine

C22H29ClN4O2S — CID 111701747

IUPAC1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(C(=O)N2CCCCC2)cc1)NCC(O)c1ccc(Cl)s1
InChIInChI=1S/C22H29ClN4O2S/c1-2-24-22(26-15-18(28)19-10-11-20(23)30-19)25-14-16-6-8-17(9-7-16)21(29)27-12-4-3-5-13-27/h6-11,18,28H,2-5,12-15H2,1H3,(H2,24,25,26)
InChIKeyXKLDEJHULXRCJW-UHFFFAOYSA-N
MW449.02 g/mol
LogP3.82
Rot. Bonds7

About 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine

1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine (PubChem CID 111701747) has the molecular formula C22H29ClN4O2S and a molecular weight of 449.02 g/mol. Its IUPAC name is 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine
PubChem CID111701747
Molecular FormulaC22H29ClN4O2S
Molecular Weight449.02 g/mol
Exact Mass448.17
IUPAC Name1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(C(=O)N2CCCCC2)cc1)NCC(O)c1ccc(Cl)s1
InChIInChI=1S/C22H29ClN4O2S/c1-2-24-22(26-15-18(28)19-10-11-20(23)30-19)25-14-16-6-8-17(9-7-16)21(29)27-12-4-3-5-13-27/h6-11,18,28H,2-5,12-15H2,1H3,(H2,24,25,26)
InChIKeyXKLDEJHULXRCJW-UHFFFAOYSA-N
XLogP3.82
TPSA76.96 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.02
LogP ≤ 53.82
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-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine
CID 111928621
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]guanidine
CID 111702404
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine;hydroiodide
CID 111702581
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111701903
1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111711916
1-butyl-3-ethyl-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111149537
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111701902
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine
CID 111701803
1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111714488
1-ethyl-3-(2-phenylethyl)-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111134128
1-ethyl-3-[(2-ethylphenyl)methyl]-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine
CID 111635426
2-(1,3-benzodioxol-5-ylmethyl)-1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethylguanidine
CID 111701973

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine?
The IUPAC name of 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine (CID 111701747) is 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine is CCN/C(=N\Cc1ccc(C(=O)N2CCCCC2)cc1)NCC(O)c1ccc(Cl)s1.
What is the InChIKey of 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine?
The InChIKey is XKLDEJHULXRCJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN4O2S/c1-2-24-22(26-15-18(28)19-10-11-20(23)30-19)25-14-16-6-8-17(9-7-16)21(29)27-12-4-3-5-13-27/h6-11,18,28H,2-5,12-15H2,1H3,(H2,24,25,26).
What are the key properties of 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine?
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine has a molecular weight of 449.02 g/mol, XLogP of 3.82, 7 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]-3-ethyl-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111701747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).