1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide

C22H36IN5O — CID 111602576

IUPAC1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1oc2ccccc2c1C)NCC(C)N1CCN(CC)CC1.I
InChIInChI=1S/C22H35N5O.HI/c1-5-23-22(24-15-17(3)27-13-11-26(6-2)12-14-27)25-16-21-18(4)19-9-7-8-10-20(19)28-21;/h7-10,17H,5-6,11-16H2,1-4H3,(H2,23,24,25);1H
InChIKeyPHSCWAONIBBTCO-UHFFFAOYSA-N
MW513.47 g/mol
LogP3.44
Rot. Bonds7

About 1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide

1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111602576) has the molecular formula C22H36IN5O and a molecular weight of 513.47 g/mol. Its IUPAC name is 1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide
PubChem CID111602576
Molecular FormulaC22H36IN5O
Molecular Weight513.47 g/mol
Exact Mass513.20
IUPAC Name1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1oc2ccccc2c1C)NCC(C)N1CCN(CC)CC1.I
InChIInChI=1S/C22H35N5O.HI/c1-5-23-22(24-15-17(3)27-13-11-26(6-2)12-14-27)25-16-21-18(4)19-9-7-8-10-20(19)28-21;/h7-10,17H,5-6,11-16H2,1-4H3,(H2,23,24,25);1H
InChIKeyPHSCWAONIBBTCO-UHFFFAOYSA-N
XLogP3.44
TPSA56.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.47
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111021018
1-ethyl-2-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(3-pyrrolidin-1-ylpropyl)guanidine
CID 111602495
1-ethyl-2-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine
CID 111603751
1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-[(2-methoxyphenyl)methyl]guanidine
CID 111215881
methyl 3-[[N-ethyl-N'-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]-2-methylpropanoate
CID 111602921
1-ethyl-2-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine
CID 111603057
1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111555906
1-ethyl-2-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111603744
1-ethyl-3-[2-(furan-2-yl)-2-hydroxyethyl]-2-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine
CID 111985683
1-ethyl-2-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111602947
1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide
CID 111590282
1-ethyl-3-[2-(4-methylpiperazin-1-yl)propyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111375532

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide (CID 111602576) is 1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1oc2ccccc2c1C)NCC(C)N1CCN(CC)CC1.I.
What is the InChIKey of 1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is PHSCWAONIBBTCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O.HI/c1-5-23-22(24-15-17(3)27-13-11-26(6-2)12-14-27)25-16-21-18(4)19-9-7-8-10-20(19)28-21;/h7-10,17H,5-6,11-16H2,1-4H3,(H2,23,24,25);1H.
What are the key properties of 1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide?
1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 513.47 g/mol, XLogP of 3.44, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111602576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).