1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine

C22H28N4O3 — CID 111374653

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1ccc2c(c1)OCO2)NCc1ccccc1CN1CCOCC1
InChIInChI=1S/C22H28N4O3/c1-23-22(24-13-17-6-7-20-21(12-17)29-16-28-20)25-14-18-4-2-3-5-19(18)15-26-8-10-27-11-9-26/h2-7,12H,8-11,13-16H2,1H3,(H2,23,24,25)
InChIKeyJVEUMALGKJMKOB-UHFFFAOYSA-N
MW396.49 g/mol
LogP2.11
Rot. Bonds6

About 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine

1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine (PubChem CID 111374653) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
PubChem CID111374653
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1ccc2c(c1)OCO2)NCc1ccccc1CN1CCOCC1
InChIInChI=1S/C22H28N4O3/c1-23-22(24-13-17-6-7-20-21(12-17)29-16-28-20)25-14-18-4-2-3-5-19(18)15-26-8-10-27-11-9-26/h2-7,12H,8-11,13-16H2,1H3,(H2,23,24,25)
InChIKeyJVEUMALGKJMKOB-UHFFFAOYSA-N
XLogP2.11
TPSA67.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.11
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-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111374076
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111845892
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111374882
1-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111374360
1-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111831570
2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111375355
2-methyl-1-[(4-methylsulfanylphenyl)methyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111375015
1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111375175
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111845991
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[(2-morpholin-4-ylphenyl)methyl]guanidine
CID 111380341
2-methyl-1-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111374812
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(4-benzylpiperazin-1-yl)ethyl]-2-methylguanidine
CID 111845557

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine (CID 111374653) is 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine is C/N=C(/NCc1ccc2c(c1)OCO2)NCc1ccccc1CN1CCOCC1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine?
The InChIKey is JVEUMALGKJMKOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-23-22(24-13-17-6-7-20-21(12-17)29-16-28-20)25-14-18-4-2-3-5-19(18)15-26-8-10-27-11-9-26/h2-7,12H,8-11,13-16H2,1H3,(H2,23,24,25).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine?
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine has a molecular weight of 396.49 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111374653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).