2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide

C20H31IN4O2 — CID 111355639

IUPAC2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(c1cccc(OC)c1)N(C)C)NCCc1ccco1.I
InChIInChI=1S/C20H30N4O2.HI/c1-5-21-20(22-12-11-17-10-7-13-26-17)23-15-19(24(2)3)16-8-6-9-18(14-16)25-4;/h6-10,13-14,19H,5,11-12,15H2,1-4H3,(H2,21,22,23);1H
InChIKeyAWQBRUXIEJDTJK-UHFFFAOYSA-N
MW486.40 g/mol
LogP3.31
Rot. Bonds9

About 2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide

2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide (PubChem CID 111355639) has the molecular formula C20H31IN4O2 and a molecular weight of 486.40 g/mol. Its IUPAC name is 2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
PubChem CID111355639
Molecular FormulaC20H31IN4O2
Molecular Weight486.40 g/mol
Exact Mass486.15
IUPAC Name2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(c1cccc(OC)c1)N(C)C)NCCc1ccco1.I
InChIInChI=1S/C20H30N4O2.HI/c1-5-21-20(22-12-11-17-10-7-13-26-17)23-15-19(24(2)3)16-8-6-9-18(14-16)25-4;/h6-10,13-14,19H,5,11-12,15H2,1-4H3,(H2,21,22,23);1H
InChIKeyAWQBRUXIEJDTJK-UHFFFAOYSA-N
XLogP3.31
TPSA62.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.40
LogP ≤ 53.31
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

2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111350626
2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111193365
1-ethyl-2-[2-(furan-2-yl)ethyl]-3-[2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111354881
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-ethylguanidine
CID 111562894
1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide
CID 111178403
2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine
CID 110972491
1-[3-(cyclopropylmethoxy)propyl]-2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-ethylguanidine
CID 111392401
1-cyclopentyl-2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-ethylguanidine
CID 110991683
2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine
CID 111355206
2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
CID 111137005
2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111698931
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111353621

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide (CID 111355639) is 2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide is CCN/C(=N\CC(c1cccc(OC)c1)N(C)C)NCCc1ccco1.I.
What is the InChIKey of 2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide?
The InChIKey is AWQBRUXIEJDTJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O2.HI/c1-5-21-20(22-12-11-17-10-7-13-26-17)23-15-19(24(2)3)16-8-6-9-18(14-16)25-4;/h6-10,13-14,19H,5,11-12,15H2,1-4H3,(H2,21,22,23);1H.
What are the key properties of 2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide?
2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide has a molecular weight of 486.40 g/mol, XLogP of 3.31, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111355639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).