2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]guanidine

C22H38N4O3 — CID 111983207

IUPAC2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]guanidine
SMILESCCN/C(=N\CC(O)c1cc(OC)cc(OC)c1)NCCN1CCCCC1CC
InChIInChI=1S/C22H38N4O3/c1-5-18-9-7-8-11-26(18)12-10-24-22(23-6-2)25-16-21(27)17-13-19(28-3)15-20(14-17)29-4/h13-15,18,21,27H,5-12,16H2,1-4H3,(H2,23,24,25)
InChIKeyNDYIQPJPOPBWDP-UHFFFAOYSA-N
MW406.57 g/mol
LogP2.56
Rot. Bonds10

About 2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]guanidine

2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]guanidine (PubChem CID 111983207) has the molecular formula C22H38N4O3 and a molecular weight of 406.57 g/mol. Its IUPAC name is 2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]guanidine.

Molecular Properties

Compound Name2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]guanidine
PubChem CID111983207
Molecular FormulaC22H38N4O3
Molecular Weight406.57 g/mol
Exact Mass406.29
IUPAC Name2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]guanidine
SMILESCCN/C(=N\CC(O)c1cc(OC)cc(OC)c1)NCCN1CCCCC1CC
InChIInChI=1S/C22H38N4O3/c1-5-18-9-7-8-11-26(18)12-10-24-22(23-6-2)25-16-21(27)17-13-19(28-3)15-20(14-17)29-4/h13-15,18,21,27H,5-12,16H2,1-4H3,(H2,23,24,25)
InChIKeyNDYIQPJPOPBWDP-UHFFFAOYSA-N
XLogP2.56
TPSA78.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.57
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111983212
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]guanidine
CID 111567711
2-[[ethylamino-[2-(2-ethylpiperidin-1-yl)ethylamino]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 111567735
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]guanidine;hydroiodide
CID 111567710
1-(1-cyclopentylpiperidin-4-yl)-2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide
CID 111990898
2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-pentylguanidine;hydroiodide
CID 111757137
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine
CID 111764517
1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-[(6-methoxy-2-pyridinyl)methyl]guanidine;hydroiodide
CID 111568464
1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine;hydroiodide
CID 111568248
1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine
CID 111568727
N'-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109443396
methyl 4-[[N'-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111992576

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]guanidine?
The IUPAC name of 2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]guanidine (CID 111983207) is 2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]guanidine.
What is the SMILES notation for 2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]guanidine?
The canonical SMILES for 2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]guanidine is CCN/C(=N\CC(O)c1cc(OC)cc(OC)c1)NCCN1CCCCC1CC.
What is the InChIKey of 2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]guanidine?
The InChIKey is NDYIQPJPOPBWDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N4O3/c1-5-18-9-7-8-11-26(18)12-10-24-22(23-6-2)25-16-21(27)17-13-19(28-3)15-20(14-17)29-4/h13-15,18,21,27H,5-12,16H2,1-4H3,(H2,23,24,25).
What are the key properties of 2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]guanidine?
2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]guanidine has a molecular weight of 406.57 g/mol, XLogP of 2.56, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]guanidine is sourced from PubChem (CID 111983207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).