1-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine

C23H39N5O — CID 111261309

IUPAC1-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine
SMILESCCN1CCCC1CN/C(=N\C)NCc1ccccc1CN1CC(C)OC(C)C1
InChIInChI=1S/C23H39N5O/c1-5-28-12-8-11-22(28)14-26-23(24-4)25-13-20-9-6-7-10-21(20)17-27-15-18(2)29-19(3)16-27/h6-7,9-10,18-19,22H,5,8,11-17H2,1-4H3,(H2,24,25,26)
InChIKeyKFNDAYITMOGJTC-UHFFFAOYSA-N
MW401.60 g/mol
LogP2.45
Rot. Bonds7

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

1-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine (PubChem CID 111261309) has the molecular formula C23H39N5O and a molecular weight of 401.60 g/mol. Its IUPAC name is 1-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine
PubChem CID111261309
Molecular FormulaC23H39N5O
Molecular Weight401.60 g/mol
Exact Mass401.32
IUPAC Name1-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine
SMILESCCN1CCCC1CN/C(=N\C)NCc1ccccc1CN1CC(C)OC(C)C1
InChIInChI=1S/C23H39N5O/c1-5-28-12-8-11-22(28)14-26-23(24-4)25-13-20-9-6-7-10-21(20)17-27-15-18(2)29-19(3)16-27/h6-7,9-10,18-19,22H,5,8,11-17H2,1-4H3,(H2,24,25,26)
InChIKeyKFNDAYITMOGJTC-UHFFFAOYSA-N
XLogP2.45
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.60
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111260611
1-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111359340
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111261954
1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine
CID 111261645
1-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
CID 111265313
1-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 110977785
1-[(2,5-difluorophenyl)methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111783554
1-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111344166
1-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 110940387
1-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111231794
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-2-methylguanidine
CID 111592723
1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine
CID 111262483

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine?
The IUPAC name of 1-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine (CID 111261309) is 1-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine is CCN1CCCC1CN/C(=N\C)NCc1ccccc1CN1CC(C)OC(C)C1.
What is the InChIKey of 1-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine?
The InChIKey is KFNDAYITMOGJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N5O/c1-5-28-12-8-11-22(28)14-26-23(24-4)25-13-20-9-6-7-10-21(20)17-27-15-18(2)29-19(3)16-27/h6-7,9-10,18-19,22H,5,8,11-17H2,1-4H3,(H2,24,25,26).
What are the key properties of 1-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine?
1-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine has a molecular weight of 401.60 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine is sourced from PubChem (CID 111261309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).