1-[(4-chloro-2-methoxyphenyl)methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide

C20H28ClIN4O2 — CID 111834248

IUPAC1-[(4-chloro-2-methoxyphenyl)methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(Cl)cc1OC)NCC(c1ccco1)N1CCCC1.I
InChIInChI=1S/C20H27ClN4O2.HI/c1-22-20(23-13-15-7-8-16(21)12-19(15)26-2)24-14-17(18-6-5-11-27-18)25-9-3-4-10-25;/h5-8,11-12,17H,3-4,9-10,13-14H2,1-2H3,(H2,22,23,24);1H
InChIKeyMTIZZOINXGXFRZ-UHFFFAOYSA-N
MW518.83 g/mol
LogP4.06
Rot. Bonds7

About 1-[(4-chloro-2-methoxyphenyl)methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide

1-[(4-chloro-2-methoxyphenyl)methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide (PubChem CID 111834248) has the molecular formula C20H28ClIN4O2 and a molecular weight of 518.83 g/mol. Its IUPAC name is 1-[(4-chloro-2-methoxyphenyl)methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4-chloro-2-methoxyphenyl)methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
PubChem CID111834248
Molecular FormulaC20H28ClIN4O2
Molecular Weight518.83 g/mol
Exact Mass518.09
IUPAC Name1-[(4-chloro-2-methoxyphenyl)methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(Cl)cc1OC)NCC(c1ccco1)N1CCCC1.I
InChIInChI=1S/C20H27ClN4O2.HI/c1-22-20(23-13-15-7-8-16(21)12-19(15)26-2)24-14-17(18-6-5-11-27-18)25-9-3-4-10-25;/h5-8,11-12,17H,3-4,9-10,13-14H2,1-2H3,(H2,22,23,24);1H
InChIKeyMTIZZOINXGXFRZ-UHFFFAOYSA-N
XLogP4.06
TPSA62.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.83
LogP ≤ 54.06
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-[(3,4-dimethoxyphenyl)methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111007930
1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111007410
1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-methylguanidine
CID 111007411
1-[(2-ethoxyphenyl)methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111009062
1-[(3-chloro-4-fluorophenyl)methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111009092
1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
CID 111008229
1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111780020
1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-[(2-methoxy-4-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111304922
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine
CID 111214181
1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111304156
1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 110941476
1-[(4-ethoxy-3-fluorophenyl)methyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111833406

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-2-methoxyphenyl)methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(4-chloro-2-methoxyphenyl)methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide (CID 111834248) is 1-[(4-chloro-2-methoxyphenyl)methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(4-chloro-2-methoxyphenyl)methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(4-chloro-2-methoxyphenyl)methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide is C/N=C(/NCc1ccc(Cl)cc1OC)NCC(c1ccco1)N1CCCC1.I.
What is the InChIKey of 1-[(4-chloro-2-methoxyphenyl)methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide?
The InChIKey is MTIZZOINXGXFRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN4O2.HI/c1-22-20(23-13-15-7-8-16(21)12-19(15)26-2)24-14-17(18-6-5-11-27-18)25-9-3-4-10-25;/h5-8,11-12,17H,3-4,9-10,13-14H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 1-[(4-chloro-2-methoxyphenyl)methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide?
1-[(4-chloro-2-methoxyphenyl)methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide has a molecular weight of 518.83 g/mol, XLogP of 4.06, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-2-methoxyphenyl)methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111834248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).