1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]guanidine

C22H31N5O2 — CID 111964623

IUPAC1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(OC)c1)NCc1ccnc(N2CCOC(C)C2)c1
InChIInChI=1S/C22H31N5O2/c1-4-23-22(25-14-18-6-5-7-20(12-18)28-3)26-15-19-8-9-24-21(13-19)27-10-11-29-17(2)16-27/h5-9,12-13,17H,4,10-11,14-16H2,1-3H3,(H2,23,25,26)
InChIKeyPUFMADSFWZEVJH-UHFFFAOYSA-N
MW397.52 g/mol
LogP2.57
Rot. Bonds7

About 1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]guanidine

1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]guanidine (PubChem CID 111964623) has the molecular formula C22H31N5O2 and a molecular weight of 397.52 g/mol. Its IUPAC name is 1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]guanidine
PubChem CID111964623
Molecular FormulaC22H31N5O2
Molecular Weight397.52 g/mol
Exact Mass397.25
IUPAC Name1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(OC)c1)NCc1ccnc(N2CCOC(C)C2)c1
InChIInChI=1S/C22H31N5O2/c1-4-23-22(25-14-18-6-5-7-20(12-18)28-3)26-15-19-8-9-24-21(13-19)27-10-11-29-17(2)16-27/h5-9,12-13,17H,4,10-11,14-16H2,1-3H3,(H2,23,25,26)
InChIKeyPUFMADSFWZEVJH-UHFFFAOYSA-N
XLogP2.57
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 ≤ 52.57
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-ethyl-3-[(3-methoxyphenyl)methyl]-2-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine
CID 111248975
1-ethyl-2-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]-3-(3-phenylpropyl)guanidine
CID 111964411
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]guanidine
CID 111965043
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]guanidine;hydroiodide
CID 111965042
N-ethyl-N'-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]pyrrolidine-1-carboximidamide
CID 111963911
1-ethyl-2,3-bis[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111249108
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
1-ethyl-3-[(4-methoxyphenyl)methyl]-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111181331
1-ethyl-2-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111965070
1-ethyl-3-[(4-methoxyphenyl)methyl]-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine
CID 111182107
1-ethyl-2-[(3-methylphenyl)methyl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111899679

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]guanidine?
The IUPAC name of 1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]guanidine (CID 111964623) is 1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]guanidine is CCN/C(=N\Cc1cccc(OC)c1)NCc1ccnc(N2CCOC(C)C2)c1.
What is the InChIKey of 1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]guanidine?
The InChIKey is PUFMADSFWZEVJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O2/c1-4-23-22(25-14-18-6-5-7-20(12-18)28-3)26-15-19-8-9-24-21(13-19)27-10-11-29-17(2)16-27/h5-9,12-13,17H,4,10-11,14-16H2,1-3H3,(H2,23,25,26).
What are the key properties of 1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]guanidine?
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]guanidine has a molecular weight of 397.52 g/mol, XLogP of 2.57, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]guanidine is sourced from PubChem (CID 111964623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).