1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-methyl-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)guanidine

C17H27ClN4OS — CID 119156381

IUPAC1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-methyl-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)guanidine
SMILESC/N=C(\NCC(O)c1ccc(Cl)s1)NC1CC2CCCC(C1)N2C
InChIInChI=1S/C17H27ClN4OS/c1-19-17(20-10-14(23)15-6-7-16(18)24-15)21-11-8-12-4-3-5-13(9-11)22(12)2/h6-7,11-14,23H,3-5,8-10H2,1-2H3,(H2,19,20,21)
InChIKeyUWKLFXPLRQAXSL-UHFFFAOYSA-N
MW370.95 g/mol
LogP2.62
Rot. Bonds4

About 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-methyl-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)guanidine

1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-methyl-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)guanidine (PubChem CID 119156381) has the molecular formula C17H27ClN4OS and a molecular weight of 370.95 g/mol. Its IUPAC name is 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-methyl-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)guanidine.

Molecular Properties

Compound Name1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-methyl-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)guanidine
PubChem CID119156381
Molecular FormulaC17H27ClN4OS
Molecular Weight370.95 g/mol
Exact Mass370.16
IUPAC Name1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-methyl-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)guanidine
SMILESC/N=C(\NCC(O)c1ccc(Cl)s1)NC1CC2CCCC(C1)N2C
InChIInChI=1S/C17H27ClN4OS/c1-19-17(20-10-14(23)15-6-7-16(18)24-15)21-11-8-12-4-3-5-13(9-11)22(12)2/h6-7,11-14,23H,3-5,8-10H2,1-2H3,(H2,19,20,21)
InChIKeyUWKLFXPLRQAXSL-UHFFFAOYSA-N
XLogP2.62
TPSA59.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.95
LogP ≤ 52.62
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'}

Analyze 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-methyl-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(1-phenylpiperidin-4-yl)guanidine
CID 119156125
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-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-[(2-hydroxycyclopentyl)methyl]-2-methylguanidine;hydroiodide
CID 119155046
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-methyl-3-(thian-4-ylmethyl)guanidine;hydroiodide
CID 119158198
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111702076
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-methyl-3-[(1-methylpyrrol-2-yl)methyl]guanidine;hydroiodide
CID 119154922
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-(1,4-dioxan-2-ylmethyl)-2-methylguanidine
CID 119142120
1-butan-2-yl-3-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-methylguanidine;hydroiodide
CID 119139270
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-methyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine;hydroiodide
CID 119142199
2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-cyclobutyl-3-ethylguanidine;hydroiodide
CID 119153667
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 119142155

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-methyl-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)guanidine?
The IUPAC name of 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-methyl-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)guanidine (CID 119156381) is 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-methyl-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)guanidine.
What is the SMILES notation for 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-methyl-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)guanidine?
The canonical SMILES for 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-methyl-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)guanidine is C/N=C(\NCC(O)c1ccc(Cl)s1)NC1CC2CCCC(C1)N2C.
What is the InChIKey of 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-methyl-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)guanidine?
The InChIKey is UWKLFXPLRQAXSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClN4OS/c1-19-17(20-10-14(23)15-6-7-16(18)24-15)21-11-8-12-4-3-5-13(9-11)22(12)2/h6-7,11-14,23H,3-5,8-10H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-methyl-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)guanidine?
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-methyl-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)guanidine has a molecular weight of 370.95 g/mol, XLogP of 2.62, 4 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-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)guanidine is sourced from PubChem (CID 119156381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).