2-methyl-1-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]-3-octan-2-ylguanidine

C21H37N5O — CID 111964453

IUPAC2-methyl-1-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]-3-octan-2-ylguanidine
SMILESCCCCCCC(C)N/C(=N\C)NCc1ccnc(N2CCOC(C)C2)c1
InChIInChI=1S/C21H37N5O/c1-5-6-7-8-9-17(2)25-21(22-4)24-15-19-10-11-23-20(14-19)26-12-13-27-18(3)16-26/h10-11,14,17-18H,5-9,12-13,15-16H2,1-4H3,(H2,22,24,25)
InChIKeyBOPHVOTUHXNOIL-UHFFFAOYSA-N
MW375.56 g/mol
LogP3.33
Rot. Bonds9

About 2-methyl-1-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]-3-octan-2-ylguanidine

2-methyl-1-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]-3-octan-2-ylguanidine (PubChem CID 111964453) has the molecular formula C21H37N5O and a molecular weight of 375.56 g/mol. Its IUPAC name is 2-methyl-1-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]-3-octan-2-ylguanidine.

Molecular Properties

Compound Name2-methyl-1-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]-3-octan-2-ylguanidine
PubChem CID111964453
Molecular FormulaC21H37N5O
Molecular Weight375.56 g/mol
Exact Mass375.30
IUPAC Name2-methyl-1-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]-3-octan-2-ylguanidine
SMILESCCCCCCC(C)N/C(=N\C)NCc1ccnc(N2CCOC(C)C2)c1
InChIInChI=1S/C21H37N5O/c1-5-6-7-8-9-17(2)25-21(22-4)24-15-19-10-11-23-20(14-19)26-12-13-27-18(3)16-26/h10-11,14,17-18H,5-9,12-13,15-16H2,1-4H3,(H2,22,24,25)
InChIKeyBOPHVOTUHXNOIL-UHFFFAOYSA-N
XLogP3.33
TPSA61.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.56
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-cyclopentyl-2-methyl-3-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]guanidine
CID 111964017
2-methyl-1-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111965254
1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]guanidine;hydroiodide
CID 111964100
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]guanidine
CID 111964479
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]guanidine;hydroiodide
CID 111964478
2-methyl-1-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111964972
2-methyl-1-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111980776
1-butan-2-yl-2-methyl-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine
CID 110946016
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]guanidine
CID 111964443
1-(3-indol-1-ylpropyl)-2-methyl-3-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]guanidine
CID 111964925
1-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine
CID 111204012
N',3-dimethyl-N-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]-3-propylpiperidine-1-carboximidamide
CID 109490808

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]-3-octan-2-ylguanidine?
The IUPAC name of 2-methyl-1-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]-3-octan-2-ylguanidine (CID 111964453) is 2-methyl-1-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]-3-octan-2-ylguanidine.
What is the SMILES notation for 2-methyl-1-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]-3-octan-2-ylguanidine?
The canonical SMILES for 2-methyl-1-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]-3-octan-2-ylguanidine is CCCCCCC(C)N/C(=N\C)NCc1ccnc(N2CCOC(C)C2)c1.
What is the InChIKey of 2-methyl-1-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]-3-octan-2-ylguanidine?
The InChIKey is BOPHVOTUHXNOIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5O/c1-5-6-7-8-9-17(2)25-21(22-4)24-15-19-10-11-23-20(14-19)26-12-13-27-18(3)16-26/h10-11,14,17-18H,5-9,12-13,15-16H2,1-4H3,(H2,22,24,25).
What are the key properties of 2-methyl-1-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]-3-octan-2-ylguanidine?
2-methyl-1-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]-3-octan-2-ylguanidine has a molecular weight of 375.56 g/mol, XLogP of 3.33, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]-3-octan-2-ylguanidine is sourced from PubChem (CID 111964453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).