1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide

C20H35IN4O3 — CID 111263048

IUPAC1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1c(OC)cc(OC)cc1OC)NCC1CCCN1CC.I
InChIInChI=1S/C20H34N4O3.HI/c1-6-21-20(22-13-15-9-8-10-24(15)7-2)23-14-17-18(26-4)11-16(25-3)12-19(17)27-5;/h11-12,15H,6-10,13-14H2,1-5H3,(H2,21,22,23);1H
InChIKeyMNAFGVXHYCWHFR-UHFFFAOYSA-N
MW506.43 g/mol
LogP2.87
Rot. Bonds9

About 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide

1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111263048) has the molecular formula C20H35IN4O3 and a molecular weight of 506.43 g/mol. Its IUPAC name is 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111263048
Molecular FormulaC20H35IN4O3
Molecular Weight506.43 g/mol
Exact Mass506.18
IUPAC Name1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1c(OC)cc(OC)cc1OC)NCC1CCCN1CC.I
InChIInChI=1S/C20H34N4O3.HI/c1-6-21-20(22-13-15-9-8-10-24(15)7-2)23-14-17-18(26-4)11-16(25-3)12-19(17)27-5;/h11-12,15H,6-10,13-14H2,1-5H3,(H2,21,22,23);1H
InChIKeyMNAFGVXHYCWHFR-UHFFFAOYSA-N
XLogP2.87
TPSA67.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.43
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(2,4,6-trimethoxyphenyl)methyl]guanidine
CID 111263049
1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111837222
2-benzyl-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 110953737
1-ethyl-3-(2-piperidin-1-ylethyl)-2-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111415140
2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine
CID 111880141
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111260366
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine
CID 111261487
methyl 5-[[[ethylamino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate
CID 111261073
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine
CID 111764517
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide
CID 111260796
2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111261821
2-[(4-bromophenyl)methyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111749913

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide (CID 111263048) is 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1c(OC)cc(OC)cc1OC)NCC1CCCN1CC.I.
What is the InChIKey of 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is MNAFGVXHYCWHFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O3.HI/c1-6-21-20(22-13-15-9-8-10-24(15)7-2)23-14-17-18(26-4)11-16(25-3)12-19(17)27-5;/h11-12,15H,6-10,13-14H2,1-5H3,(H2,21,22,23);1H.
What are the key properties of 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide?
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 506.43 g/mol, XLogP of 2.87, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111263048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).