2-[(2-butoxy-3-pyridinyl)methyl]-1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine

C19H29N5OS — CID 111536195

IUPAC2-[(2-butoxy-3-pyridinyl)methyl]-1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine
SMILESCCCCOc1ncccc1C/N=C(\NCC)NCc1ncc(CC)s1
InChIInChI=1S/C19H29N5OS/c1-4-7-11-25-18-15(9-8-10-21-18)12-23-19(20-6-3)24-14-17-22-13-16(5-2)26-17/h8-10,13H,4-7,11-12,14H2,1-3H3,(H2,20,23,24)
InChIKeyGWYJKCDSEPJGBO-UHFFFAOYSA-N
MW375.54 g/mol
LogP3.53
Rot. Bonds10

About 2-[(2-butoxy-3-pyridinyl)methyl]-1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine

2-[(2-butoxy-3-pyridinyl)methyl]-1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine (PubChem CID 111536195) has the molecular formula C19H29N5OS and a molecular weight of 375.54 g/mol. Its IUPAC name is 2-[(2-butoxy-3-pyridinyl)methyl]-1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine.

Molecular Properties

Compound Name2-[(2-butoxy-3-pyridinyl)methyl]-1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine
PubChem CID111536195
Molecular FormulaC19H29N5OS
Molecular Weight375.54 g/mol
Exact Mass375.21
IUPAC Name2-[(2-butoxy-3-pyridinyl)methyl]-1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine
SMILESCCCCOc1ncccc1C/N=C(\NCC)NCc1ncc(CC)s1
InChIInChI=1S/C19H29N5OS/c1-4-7-11-25-18-15(9-8-10-21-18)12-23-19(20-6-3)24-14-17-22-13-16(5-2)26-17/h8-10,13H,4-7,11-12,14H2,1-3H3,(H2,20,23,24)
InChIKeyGWYJKCDSEPJGBO-UHFFFAOYSA-N
XLogP3.53
TPSA71.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.54
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[(2-butoxy-3-pyridinyl)methyl]-1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111536194
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[(2-propoxy-3-pyridinyl)methyl]guanidine
CID 111534029
2-[(2-butoxy-3-pyridinyl)methyl]-1-ethyl-3-(furan-2-ylmethyl)guanidine
CID 110937484
2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111522233
2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-[(5-ethylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111957030
2-[(2-butoxy-3-pyridinyl)methyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide
CID 111850233
2-[(2-butoxy-3-pyridinyl)methyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide
CID 110939813
2-[(2-butoxy-3-pyridinyl)methyl]-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
CID 109431094
1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111982593
2-[(2-butoxy-3-pyridinyl)methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111344604
1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-[(2-nitrophenyl)methyl]guanidine
CID 111535260
2-[(2-butoxy-3-pyridinyl)methyl]-1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111314096

Frequently Asked Questions

What is the IUPAC name of 2-[(2-butoxy-3-pyridinyl)methyl]-1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine?
The IUPAC name of 2-[(2-butoxy-3-pyridinyl)methyl]-1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine (CID 111536195) is 2-[(2-butoxy-3-pyridinyl)methyl]-1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine.
What is the SMILES notation for 2-[(2-butoxy-3-pyridinyl)methyl]-1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine?
The canonical SMILES for 2-[(2-butoxy-3-pyridinyl)methyl]-1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine is CCCCOc1ncccc1C/N=C(\NCC)NCc1ncc(CC)s1.
What is the InChIKey of 2-[(2-butoxy-3-pyridinyl)methyl]-1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine?
The InChIKey is GWYJKCDSEPJGBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5OS/c1-4-7-11-25-18-15(9-8-10-21-18)12-23-19(20-6-3)24-14-17-22-13-16(5-2)26-17/h8-10,13H,4-7,11-12,14H2,1-3H3,(H2,20,23,24).
What are the key properties of 2-[(2-butoxy-3-pyridinyl)methyl]-1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine?
2-[(2-butoxy-3-pyridinyl)methyl]-1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine has a molecular weight of 375.54 g/mol, XLogP of 3.53, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-butoxy-3-pyridinyl)methyl]-1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine is sourced from PubChem (CID 111536195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).