1-ethyl-3-(4-methyl-2-pyrrolidin-1-ylpentyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide

C23H41IN4O3 — CID 111377131

IUPAC1-ethyl-3-(4-methyl-2-pyrrolidin-1-ylpentyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(OC)c(OC)c(OC)c1)NCC(CC(C)C)N1CCCC1.I
InChIInChI=1S/C23H40N4O3.HI/c1-7-24-23(26-16-19(12-17(2)3)27-10-8-9-11-27)25-15-18-13-20(28-4)22(30-6)21(14-18)29-5;/h13-14,17,19H,7-12,15-16H2,1-6H3,(H2,24,25,26);1H
InChIKeyPEWOLQRKGVAZRZ-UHFFFAOYSA-N
MW548.51 g/mol
LogP3.90
Rot. Bonds11

About 1-ethyl-3-(4-methyl-2-pyrrolidin-1-ylpentyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide

1-ethyl-3-(4-methyl-2-pyrrolidin-1-ylpentyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111377131) has the molecular formula C23H41IN4O3 and a molecular weight of 548.51 g/mol. Its IUPAC name is 1-ethyl-3-(4-methyl-2-pyrrolidin-1-ylpentyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(4-methyl-2-pyrrolidin-1-ylpentyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111377131
Molecular FormulaC23H41IN4O3
Molecular Weight548.51 g/mol
Exact Mass548.22
IUPAC Name1-ethyl-3-(4-methyl-2-pyrrolidin-1-ylpentyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(OC)c(OC)c(OC)c1)NCC(CC(C)C)N1CCCC1.I
InChIInChI=1S/C23H40N4O3.HI/c1-7-24-23(26-16-19(12-17(2)3)27-10-8-9-11-27)25-15-18-13-20(28-4)22(30-6)21(14-18)29-5;/h13-14,17,19H,7-12,15-16H2,1-6H3,(H2,24,25,26);1H
InChIKeyPEWOLQRKGVAZRZ-UHFFFAOYSA-N
XLogP3.90
TPSA67.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.51
LogP ≤ 53.90
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-[2-(3-methylpiperidin-1-yl)propyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111377448
1-[2-(dimethylamino)-4-methylpentyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111377243
1-[2-(azepan-1-yl)ethyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111377754
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111202469
4-[[[ethylamino-[(4-methyl-2-pyrrolidin-1-ylpentyl)amino]methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111873339
2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine
CID 111715590
1-ethyl-3-[2-(4-methoxyphenoxy)propyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111788699
1-ethyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111326411
1-[2-[cyclopropyl(methyl)amino]propyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111377855
1-ethyl-3-(4-methyl-2-pyrrolidin-1-ylpentyl)-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111705164
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine
CID 111216987
N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110955991

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(4-methyl-2-pyrrolidin-1-ylpentyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(4-methyl-2-pyrrolidin-1-ylpentyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide (CID 111377131) is 1-ethyl-3-(4-methyl-2-pyrrolidin-1-ylpentyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(4-methyl-2-pyrrolidin-1-ylpentyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(4-methyl-2-pyrrolidin-1-ylpentyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cc(OC)c(OC)c(OC)c1)NCC(CC(C)C)N1CCCC1.I.
What is the InChIKey of 1-ethyl-3-(4-methyl-2-pyrrolidin-1-ylpentyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is PEWOLQRKGVAZRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N4O3.HI/c1-7-24-23(26-16-19(12-17(2)3)27-10-8-9-11-27)25-15-18-13-20(28-4)22(30-6)21(14-18)29-5;/h13-14,17,19H,7-12,15-16H2,1-6H3,(H2,24,25,26);1H.
What are the key properties of 1-ethyl-3-(4-methyl-2-pyrrolidin-1-ylpentyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
1-ethyl-3-(4-methyl-2-pyrrolidin-1-ylpentyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 548.51 g/mol, XLogP of 3.90, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(4-methyl-2-pyrrolidin-1-ylpentyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111377131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).