1-[2-(2-butoxyethoxy)ethyl]-3-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-2-methylguanidine

C22H35N3O4 — CID 111499765

IUPAC1-[2-(2-butoxyethoxy)ethyl]-3-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-2-methylguanidine
SMILESCCCCOCCOCCN/C(=N\C)NC(C)c1cc2cccc(OCC)c2o1
InChIInChI=1S/C22H35N3O4/c1-5-7-12-26-14-15-27-13-11-24-22(23-4)25-17(3)20-16-18-9-8-10-19(28-6-2)21(18)29-20/h8-10,16-17H,5-7,11-15H2,1-4H3,(H2,23,24,25)
InChIKeyABDWKMBBVAUXKL-UHFFFAOYSA-N
MW405.54 g/mol
LogP3.89
Rot. Bonds13

About 1-[2-(2-butoxyethoxy)ethyl]-3-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-2-methylguanidine

1-[2-(2-butoxyethoxy)ethyl]-3-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-2-methylguanidine (PubChem CID 111499765) has the molecular formula C22H35N3O4 and a molecular weight of 405.54 g/mol. Its IUPAC name is 1-[2-(2-butoxyethoxy)ethyl]-3-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(2-butoxyethoxy)ethyl]-3-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-2-methylguanidine
PubChem CID111499765
Molecular FormulaC22H35N3O4
Molecular Weight405.54 g/mol
Exact Mass405.26
IUPAC Name1-[2-(2-butoxyethoxy)ethyl]-3-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-2-methylguanidine
SMILESCCCCOCCOCCN/C(=N\C)NC(C)c1cc2cccc(OCC)c2o1
InChIInChI=1S/C22H35N3O4/c1-5-7-12-26-14-15-27-13-11-24-22(23-4)25-17(3)20-16-18-9-8-10-19(28-6-2)21(18)29-20/h8-10,16-17H,5-7,11-15H2,1-4H3,(H2,23,24,25)
InChIKeyABDWKMBBVAUXKL-UHFFFAOYSA-N
XLogP3.89
TPSA77.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-[1-(5-methylfuran-2-yl)ethyl]guanidine
CID 111499647
1-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111519088
N-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-4-methoxybenzamide
CID 60607084
N-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-2-fluoroprop-2-enamide
CID 166417291
1-[1-(7-ethoxy-1-benzofuran-2-yl)ethylamino]ethanol
CID 175788600
N-[(1S)-1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-1H-1,2,4-triazole-5-carboxamide
CID 97237661
1-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-3-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine
CID 111519079
4-amino-N-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]pentanamide
CID 120559371
1-[1-(1-benzofuran-2-yl)ethyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine
CID 111518321
N-cyclopentyl-3-[1-(7-ethoxy-1-benzofuran-2-yl)ethylcarbamoylamino]propanamide
CID 86831296
N-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-2-hydroxycyclopentane-1-carboxamide
CID 110015116
2-[[1-(7-butoxy-1-benzofuran-2-yl)ethylamino]methyl]cyclohexan-1-ol
CID 175067207

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-butoxyethoxy)ethyl]-3-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-2-methylguanidine?
The IUPAC name of 1-[2-(2-butoxyethoxy)ethyl]-3-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-2-methylguanidine (CID 111499765) is 1-[2-(2-butoxyethoxy)ethyl]-3-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(2-butoxyethoxy)ethyl]-3-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(2-butoxyethoxy)ethyl]-3-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-2-methylguanidine is CCCCOCCOCCN/C(=N\C)NC(C)c1cc2cccc(OCC)c2o1.
What is the InChIKey of 1-[2-(2-butoxyethoxy)ethyl]-3-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-2-methylguanidine?
The InChIKey is ABDWKMBBVAUXKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O4/c1-5-7-12-26-14-15-27-13-11-24-22(23-4)25-17(3)20-16-18-9-8-10-19(28-6-2)21(18)29-20/h8-10,16-17H,5-7,11-15H2,1-4H3,(H2,23,24,25).
What are the key properties of 1-[2-(2-butoxyethoxy)ethyl]-3-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-2-methylguanidine?
1-[2-(2-butoxyethoxy)ethyl]-3-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-2-methylguanidine has a molecular weight of 405.54 g/mol, XLogP of 3.89, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-butoxyethoxy)ethyl]-3-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-2-methylguanidine is sourced from PubChem (CID 111499765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).