1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine

C24H34N6O — CID 111563798

IUPAC1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccnc1N1CCN(C)CC1)NCCc1ccc2c(c1)CCO2
InChIInChI=1S/C24H34N6O/c1-3-25-24(27-11-8-19-6-7-22-20(17-19)9-16-31-22)28-18-21-5-4-10-26-23(21)30-14-12-29(2)13-15-30/h4-7,10,17H,3,8-9,11-16,18H2,1-2H3,(H2,25,27,28)
InChIKeyXIZJPRFOBNVITC-UHFFFAOYSA-N
MW422.58 g/mol
LogP2.07
Rot. Bonds7

About 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine

1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine (PubChem CID 111563798) has the molecular formula C24H34N6O and a molecular weight of 422.58 g/mol. Its IUPAC name is 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine.

Molecular Properties

Compound Name1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine
PubChem CID111563798
Molecular FormulaC24H34N6O
Molecular Weight422.58 g/mol
Exact Mass422.28
IUPAC Name1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccnc1N1CCN(C)CC1)NCCc1ccc2c(c1)CCO2
InChIInChI=1S/C24H34N6O/c1-3-25-24(27-11-8-19-6-7-22-20(17-19)9-16-31-22)28-18-21-5-4-10-26-23(21)30-14-12-29(2)13-15-30/h4-7,10,17H,3,8-9,11-16,18H2,1-2H3,(H2,25,27,28)
InChIKeyXIZJPRFOBNVITC-UHFFFAOYSA-N
XLogP2.07
TPSA65.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.58
LogP ≤ 52.07
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-[2-(4-fluorophenyl)ethyl]-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111228750
1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
CID 111864496
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine
CID 111563764
1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111350468
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine
CID 111562426
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111563747
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[2-(2-fluorophenyl)ethyl]guanidine
CID 111563348
2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
CID 75423791
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111563533
1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-prop-2-enylguanidine
CID 110980601
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine
CID 111563170
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 75375903

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine?
The IUPAC name of 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine (CID 111563798) is 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine.
What is the SMILES notation for 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine?
The canonical SMILES for 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine is CCN/C(=N\Cc1cccnc1N1CCN(C)CC1)NCCc1ccc2c(c1)CCO2.
What is the InChIKey of 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine?
The InChIKey is XIZJPRFOBNVITC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N6O/c1-3-25-24(27-11-8-19-6-7-22-20(17-19)9-16-31-22)28-18-21-5-4-10-26-23(21)30-14-12-29(2)13-15-30/h4-7,10,17H,3,8-9,11-16,18H2,1-2H3,(H2,25,27,28).
What are the key properties of 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine?
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine has a molecular weight of 422.58 g/mol, XLogP of 2.07, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine is sourced from PubChem (CID 111563798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).