1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[(2-morpholin-4-ylphenyl)methyl]guanidine

C22H28N4O3 — CID 111380341

IUPAC1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[(2-morpholin-4-ylphenyl)methyl]guanidine
SMILESC/N=C(/NCCc1ccc2c(c1)OCO2)NCc1ccccc1N1CCOCC1
InChIInChI=1S/C22H28N4O3/c1-23-22(24-9-8-17-6-7-20-21(14-17)29-16-28-20)25-15-18-4-2-3-5-19(18)26-10-12-27-13-11-26/h2-7,14H,8-13,15-16H2,1H3,(H2,23,24,25)
InChIKeySEZIQVMQPODAHP-UHFFFAOYSA-N
MW396.49 g/mol
LogP2.16
Rot. Bonds6

About 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[(2-morpholin-4-ylphenyl)methyl]guanidine

1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[(2-morpholin-4-ylphenyl)methyl]guanidine (PubChem CID 111380341) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[(2-morpholin-4-ylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[(2-morpholin-4-ylphenyl)methyl]guanidine
PubChem CID111380341
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[(2-morpholin-4-ylphenyl)methyl]guanidine
SMILESC/N=C(/NCCc1ccc2c(c1)OCO2)NCc1ccccc1N1CCOCC1
InChIInChI=1S/C22H28N4O3/c1-23-22(24-9-8-17-6-7-20-21(14-17)29-16-28-20)25-15-18-4-2-3-5-19(18)26-10-12-27-13-11-26/h2-7,14H,8-13,15-16H2,1H3,(H2,23,24,25)
InChIKeySEZIQVMQPODAHP-UHFFFAOYSA-N
XLogP2.16
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 ≤ 52.16
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-(3-fluorophenyl)ethyl]-2-methyl-3-[(2-morpholin-4-ylphenyl)methyl]guanidine
CID 111395901
1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111197183
1-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(2-morpholin-4-ylphenyl)methyl]guanidine
CID 111246341
1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111590041
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111360289
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-benzyl-2-methylguanidine
CID 110954420
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111374653
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylguanidine;hydroiodide
CID 119131385
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111315308
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111380038
1-[(2-fluorophenyl)methyl]-2-methyl-3-[(2-morpholin-4-ylphenyl)methyl]guanidine
CID 111266589
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111362476

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[(2-morpholin-4-ylphenyl)methyl]guanidine?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[(2-morpholin-4-ylphenyl)methyl]guanidine (CID 111380341) is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[(2-morpholin-4-ylphenyl)methyl]guanidine.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[(2-morpholin-4-ylphenyl)methyl]guanidine?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[(2-morpholin-4-ylphenyl)methyl]guanidine is C/N=C(/NCCc1ccc2c(c1)OCO2)NCc1ccccc1N1CCOCC1.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[(2-morpholin-4-ylphenyl)methyl]guanidine?
The InChIKey is SEZIQVMQPODAHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-23-22(24-9-8-17-6-7-20-21(14-17)29-16-28-20)25-15-18-4-2-3-5-19(18)26-10-12-27-13-11-26/h2-7,14H,8-13,15-16H2,1H3,(H2,23,24,25).
What are the key properties of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[(2-morpholin-4-ylphenyl)methyl]guanidine?
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[(2-morpholin-4-ylphenyl)methyl]guanidine has a molecular weight of 396.49 g/mol, XLogP of 2.16, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[(2-morpholin-4-ylphenyl)methyl]guanidine is sourced from PubChem (CID 111380341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).