1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide

C20H31IN4O4 — CID 111376145

IUPAC1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1cc(OC)c(OC)c(OC)c1)NCC(c1ccco1)N(C)C.I
InChIInChI=1S/C20H30N4O4.HI/c1-21-20(23-13-15(24(2)3)16-8-7-9-28-16)22-12-14-10-17(25-4)19(27-6)18(11-14)26-5;/h7-11,15H,12-13H2,1-6H3,(H2,21,22,23);1H
InChIKeyVIWYDRPDQORZRF-UHFFFAOYSA-N
MW518.40 g/mol
LogP2.89
Rot. Bonds9

About 1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide

1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111376145) has the molecular formula C20H31IN4O4 and a molecular weight of 518.40 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111376145
Molecular FormulaC20H31IN4O4
Molecular Weight518.40 g/mol
Exact Mass518.14
IUPAC Name1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1cc(OC)c(OC)c(OC)c1)NCC(c1ccco1)N(C)C.I
InChIInChI=1S/C20H30N4O4.HI/c1-21-20(23-13-15(24(2)3)16-8-7-9-28-16)22-12-14-10-17(25-4)19(27-6)18(11-14)26-5;/h7-11,15H,12-13H2,1-6H3,(H2,21,22,23);1H
InChIKeyVIWYDRPDQORZRF-UHFFFAOYSA-N
XLogP2.89
TPSA80.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.40
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111377882
1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111797207
1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111233139
2-methyl-1,3-bis[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111376591
1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111010947
1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111359011
1-[[3-(dimethylamino)phenyl]methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111377990
1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111007410
1-(cyclopropylmethyl)-3-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-2-methylguanidine
CID 111869212
1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 110978510
1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-[2-(2-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111684029
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 111241858

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide (CID 111376145) is 1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide is C/N=C(/NCc1cc(OC)c(OC)c(OC)c1)NCC(c1ccco1)N(C)C.I.
What is the InChIKey of 1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is VIWYDRPDQORZRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O4.HI/c1-21-20(23-13-15(24(2)3)16-8-7-9-28-16)22-12-14-10-17(25-4)19(27-6)18(11-14)26-5;/h7-11,15H,12-13H2,1-6H3,(H2,21,22,23);1H.
What are the key properties of 1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 518.40 g/mol, XLogP of 2.89, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111376145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).