1-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-2-methyl-3-(2-phenoxyethyl)guanidine

C22H31N5O2 — CID 111004561

IUPAC1-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-2-methyl-3-(2-phenoxyethyl)guanidine
SMILESC/N=C(\NCCOc1ccccc1)NCc1ccc(N2CC(C)OC(C)C2)nc1
InChIInChI=1S/C22H31N5O2/c1-17-15-27(16-18(2)29-17)21-10-9-19(13-25-21)14-26-22(23-3)24-11-12-28-20-7-5-4-6-8-20/h4-10,13,17-18H,11-12,14-16H2,1-3H3,(H2,23,24,26)
InChIKeyFBFTXEZZRCQPGT-UHFFFAOYSA-N
MW397.52 g/mol
LogP2.44
Rot. Bonds7

About 1-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-2-methyl-3-(2-phenoxyethyl)guanidine

1-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-2-methyl-3-(2-phenoxyethyl)guanidine (PubChem CID 111004561) has the molecular formula C22H31N5O2 and a molecular weight of 397.52 g/mol. Its IUPAC name is 1-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-2-methyl-3-(2-phenoxyethyl)guanidine.

Molecular Properties

Compound Name1-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-2-methyl-3-(2-phenoxyethyl)guanidine
PubChem CID111004561
Molecular FormulaC22H31N5O2
Molecular Weight397.52 g/mol
Exact Mass397.25
IUPAC Name1-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-2-methyl-3-(2-phenoxyethyl)guanidine
SMILESC/N=C(\NCCOc1ccccc1)NCc1ccc(N2CC(C)OC(C)C2)nc1
InChIInChI=1S/C22H31N5O2/c1-17-15-27(16-18(2)29-17)21-10-9-19(13-25-21)14-26-22(23-3)24-11-12-28-20-7-5-4-6-8-20/h4-10,13,17-18H,11-12,14-16H2,1-3H3,(H2,23,24,26)
InChIKeyFBFTXEZZRCQPGT-UHFFFAOYSA-N
XLogP2.44
TPSA71.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 52.44
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

1-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111277054
2-methyl-1-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111004546
1-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-3-hexyl-2-methylguanidine
CID 111160695
1-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111216671
1-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111855737
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 111577922
1-[2-(4-chlorophenyl)sulfanylethyl]-3-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 111372278
1-[2-(cyclohexen-1-yl)ethyl]-3-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-2-methylguanidine
CID 111208877
1-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111899161
1-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide
CID 111557812
2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
CID 111276841
1-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide
CID 111279282

Frequently Asked Questions

What is the IUPAC name of 1-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-2-methyl-3-(2-phenoxyethyl)guanidine?
The IUPAC name of 1-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-2-methyl-3-(2-phenoxyethyl)guanidine (CID 111004561) is 1-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-2-methyl-3-(2-phenoxyethyl)guanidine.
What is the SMILES notation for 1-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-2-methyl-3-(2-phenoxyethyl)guanidine?
The canonical SMILES for 1-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-2-methyl-3-(2-phenoxyethyl)guanidine is C/N=C(\NCCOc1ccccc1)NCc1ccc(N2CC(C)OC(C)C2)nc1.
What is the InChIKey of 1-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-2-methyl-3-(2-phenoxyethyl)guanidine?
The InChIKey is FBFTXEZZRCQPGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O2/c1-17-15-27(16-18(2)29-17)21-10-9-19(13-25-21)14-26-22(23-3)24-11-12-28-20-7-5-4-6-8-20/h4-10,13,17-18H,11-12,14-16H2,1-3H3,(H2,23,24,26).
What are the key properties of 1-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-2-methyl-3-(2-phenoxyethyl)guanidine?
1-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-2-methyl-3-(2-phenoxyethyl)guanidine has a molecular weight of 397.52 g/mol, XLogP of 2.44, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-2-methyl-3-(2-phenoxyethyl)guanidine is sourced from PubChem (CID 111004561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).