1-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine

C22H31N5O2 — CID 111216671

IUPAC1-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
SMILESC/N=C(/NCc1ccc(N2CC(C)OC(C)C2)nc1)NCc1ccccc1OC
InChIInChI=1S/C22H31N5O2/c1-16-14-27(15-17(2)29-16)21-10-9-18(11-24-21)12-25-22(23-3)26-13-19-7-5-6-8-20(19)28-4/h5-11,16-17H,12-15H2,1-4H3,(H2,23,25,26)
InChIKeyRLEBYNVWTQBSCG-UHFFFAOYSA-N
MW397.52 g/mol
LogP2.57
Rot. Bonds6

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

1-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine (PubChem CID 111216671) 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]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
PubChem CID111216671
Molecular FormulaC22H31N5O2
Molecular Weight397.52 g/mol
Exact Mass397.25
IUPAC Name1-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
SMILESC/N=C(/NCc1ccc(N2CC(C)OC(C)C2)nc1)NCc1ccccc1OC
InChIInChI=1S/C22H31N5O2/c1-16-14-27(15-17(2)29-16)21-10-9-18(11-24-21)12-25-22(23-3)26-13-19-7-5-6-8-20(19)28-4/h5-11,16-17H,12-15H2,1-4H3,(H2,23,25,26)
InChIKeyRLEBYNVWTQBSCG-UHFFFAOYSA-N
XLogP2.57
TPSA71.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 111577922
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine
CID 111215815
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111216238
1-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-3-[2-(2-methoxyphenyl)ethyl]urea
CID 55741973
1-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-2-methyl-3-(2-phenoxyethyl)guanidine
CID 111004561
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]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111855737
2-methyl-1-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111848032
1-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111899161
3-(2,3-dimethoxyphenyl)-N-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]propanamide
CID 55710397
1-[(6-imidazol-1-yl-3-pyridinyl)methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111216961
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111881818

Frequently Asked Questions

What is the IUPAC name of 1-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine?
The IUPAC name of 1-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine (CID 111216671) is 1-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine is C/N=C(/NCc1ccc(N2CC(C)OC(C)C2)nc1)NCc1ccccc1OC.
What is the InChIKey of 1-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine?
The InChIKey is RLEBYNVWTQBSCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O2/c1-16-14-27(15-17(2)29-16)21-10-9-18(11-24-21)12-25-22(23-3)26-13-19-7-5-6-8-20(19)28-4/h5-11,16-17H,12-15H2,1-4H3,(H2,23,25,26).
What are the key properties of 1-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine?
1-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine has a molecular weight of 397.52 g/mol, XLogP of 2.57, 6 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]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine is sourced from PubChem (CID 111216671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).