1-ethyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine

C24H31N5O2 — CID 111602757

IUPAC1-ethyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(N2CCOC(C)C2)nc1)NCc1oc2ccccc2c1C
InChIInChI=1S/C24H31N5O2/c1-4-25-24(28-15-22-18(3)20-7-5-6-8-21(20)31-22)27-14-19-9-10-23(26-13-19)29-11-12-30-17(2)16-29/h5-10,13,17H,4,11-12,14-16H2,1-3H3,(H2,25,27,28)
InChIKeyNWKYWBSFCCKIMR-UHFFFAOYSA-N
MW421.55 g/mol
LogP3.62
Rot. Bonds6

About 1-ethyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine

1-ethyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine (PubChem CID 111602757) has the molecular formula C24H31N5O2 and a molecular weight of 421.55 g/mol. Its IUPAC name is 1-ethyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine
PubChem CID111602757
Molecular FormulaC24H31N5O2
Molecular Weight421.55 g/mol
Exact Mass421.25
IUPAC Name1-ethyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(N2CCOC(C)C2)nc1)NCc1oc2ccccc2c1C
InChIInChI=1S/C24H31N5O2/c1-4-25-24(28-15-22-18(3)20-7-5-6-8-21(20)31-22)27-14-19-9-10-23(26-13-19)29-11-12-30-17(2)16-29/h5-10,13,17H,4,11-12,14-16H2,1-3H3,(H2,25,27,28)
InChIKeyNWKYWBSFCCKIMR-UHFFFAOYSA-N
XLogP3.62
TPSA74.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.55
LogP ≤ 53.62
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'}

Analyze 1-ethyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-ethyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111854625
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 109429448
1-butyl-3-ethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine
CID 111151814
1-ethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-3-prop-2-ynylguanidine
CID 111848579
1-ethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111852246
1-ethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111191013
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111592978
1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine
CID 109417320
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111396098
1-ethyl-3-(3-methylbutyl)-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 110977000
1-ethyl-3-(3-methylbutan-2-yl)-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111000318
1-ethyl-3-(2-methoxyethyl)-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine
CID 110939120

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine (CID 111602757) is 1-ethyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine is CCN/C(=N\Cc1ccc(N2CCOC(C)C2)nc1)NCc1oc2ccccc2c1C.
What is the InChIKey of 1-ethyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine?
The InChIKey is NWKYWBSFCCKIMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O2/c1-4-25-24(28-15-22-18(3)20-7-5-6-8-21(20)31-22)27-14-19-9-10-23(26-13-19)29-11-12-30-17(2)16-29/h5-10,13,17H,4,11-12,14-16H2,1-3H3,(H2,25,27,28).
What are the key properties of 1-ethyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine?
1-ethyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine has a molecular weight of 421.55 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine is sourced from PubChem (CID 111602757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).