1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide

C22H40IN3O3 — CID 111712624

IUPAC1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide
SMILESCCCC(CCO)C/N=C(\NCC)NCCc1ccc(OCC)c(OCC)c1.I
InChIInChI=1S/C22H39N3O3.HI/c1-5-9-19(13-15-26)17-25-22(23-6-2)24-14-12-18-10-11-20(27-7-3)21(16-18)28-8-4;/h10-11,16,19,26H,5-9,12-15,17H2,1-4H3,(H2,23,24,25);1H
InChIKeyNULNAGACLRNBMA-UHFFFAOYSA-N
MW521.48 g/mol
LogP4.00
Rot. Bonds14

About 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide

1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide (PubChem CID 111712624) has the molecular formula C22H40IN3O3 and a molecular weight of 521.48 g/mol. Its IUPAC name is 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide
PubChem CID111712624
Molecular FormulaC22H40IN3O3
Molecular Weight521.48 g/mol
Exact Mass521.21
IUPAC Name1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide
SMILESCCCC(CCO)C/N=C(\NCC)NCCc1ccc(OCC)c(OCC)c1.I
InChIInChI=1S/C22H39N3O3.HI/c1-5-9-19(13-15-26)17-25-22(23-6-2)24-14-12-18-10-11-20(27-7-3)21(16-18)28-8-4;/h10-11,16,19,26H,5-9,12-15,17H2,1-4H3,(H2,23,24,25);1H
InChIKeyNULNAGACLRNBMA-UHFFFAOYSA-N
XLogP4.00
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.48
LogP ≤ 54.00
H-Bond Donors ≤ 53
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-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide
CID 111712150
1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[2-(3-methoxyphenyl)ethyl]guanidine
CID 111712719
N-[4-[2-[[[2-(3,4-diethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]ethyl]phenyl]acetamide
CID 111246249
1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine
CID 111246509
1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine;hydroiodide
CID 111246298
1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111246536
1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111021480
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111214280
1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[3-(3-methoxyphenyl)propyl]guanidine;hydroiodide
CID 111712778
1-[2-(2,4-dimethylphenyl)ethyl]-3-ethyl-2-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide
CID 111713104
1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[3-(4-methoxyphenyl)propyl]guanidine
CID 111713283
1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide
CID 111245740

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide (CID 111712624) is 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide is CCCC(CCO)C/N=C(\NCC)NCCc1ccc(OCC)c(OCC)c1.I.
What is the InChIKey of 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide?
The InChIKey is NULNAGACLRNBMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N3O3.HI/c1-5-9-19(13-15-26)17-25-22(23-6-2)24-14-12-18-10-11-20(27-7-3)21(16-18)28-8-4;/h10-11,16,19,26H,5-9,12-15,17H2,1-4H3,(H2,23,24,25);1H.
What are the key properties of 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide?
1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide has a molecular weight of 521.48 g/mol, XLogP of 4.00, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide is sourced from PubChem (CID 111712624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).