2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine

C22H27N5O2 — CID 111603707

IUPAC2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine
SMILESC/N=C(\NCc1cccnc1N1CCOCC1)NCc1oc2ccccc2c1C
InChIInChI=1S/C22H27N5O2/c1-16-18-7-3-4-8-19(18)29-20(16)15-26-22(23-2)25-14-17-6-5-9-24-21(17)27-10-12-28-13-11-27/h3-9H,10-15H2,1-2H3,(H2,23,25,26)
InChIKeySHGPJHIICJYSFL-UHFFFAOYSA-N
MW393.49 g/mol
LogP2.84
Rot. Bonds5

About 2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine

2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine (PubChem CID 111603707) has the molecular formula C22H27N5O2 and a molecular weight of 393.49 g/mol. Its IUPAC name is 2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine
PubChem CID111603707
Molecular FormulaC22H27N5O2
Molecular Weight393.49 g/mol
Exact Mass393.22
IUPAC Name2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine
SMILESC/N=C(\NCc1cccnc1N1CCOCC1)NCc1oc2ccccc2c1C
InChIInChI=1S/C22H27N5O2/c1-16-18-7-3-4-8-19(18)29-20(16)15-26-22(23-2)25-14-17-6-5-9-24-21(17)27-10-12-28-13-11-27/h3-9H,10-15H2,1-2H3,(H2,23,25,26)
InChIKeySHGPJHIICJYSFL-UHFFFAOYSA-N
XLogP2.84
TPSA74.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 52.84
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 2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine with MolForge

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Launch Full Analysis

Related Compounds

1-[3-[[[N'-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide
CID 111602672
2-methyl-1-[(2-morpholin-4-yl-3-pyridinyl)methyl]-3-prop-2-enylguanidine
CID 110979717
1-(2,3-diphenylpropyl)-2-methyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 109389339
1-[(3-chlorophenyl)methyl]-2-methyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111177163
2-methyl-1-[(2-morpholin-4-yl-3-pyridinyl)methyl]-3-(2-phenoxyethyl)guanidine
CID 111004615
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111230148
2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111603144
1-(2-methoxyethyl)-2-methyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 75419719
2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111603813
2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine
CID 111603441
2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111603812
1-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide
CID 111603302

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine?
The IUPAC name of 2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine (CID 111603707) is 2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine is C/N=C(\NCc1cccnc1N1CCOCC1)NCc1oc2ccccc2c1C.
What is the InChIKey of 2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine?
The InChIKey is SHGPJHIICJYSFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2/c1-16-18-7-3-4-8-19(18)29-20(16)15-26-22(23-2)25-14-17-6-5-9-24-21(17)27-10-12-28-13-11-27/h3-9H,10-15H2,1-2H3,(H2,23,25,26).
What are the key properties of 2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine?
2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine has a molecular weight of 393.49 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine is sourced from PubChem (CID 111603707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).