2-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide

C24H41IN4O4 — CID 111658913

IUPAC2-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)c(OC2CCCC2)c1)NCC(C)(O)CN1CCOCC1.I
InChIInChI=1S/C24H40N4O4.HI/c1-4-25-23(27-17-24(2,29)18-28-11-13-31-14-12-28)26-16-19-9-10-21(30-3)22(15-19)32-20-7-5-6-8-20;/h9-10,15,20,29H,4-8,11-14,16-18H2,1-3H3,(H2,25,26,27);1H
InChIKeyVNNBCDZEOWRTTE-UHFFFAOYSA-N
MW576.52 g/mol
LogP2.77
Rot. Bonds10

About 2-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide

2-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide (PubChem CID 111658913) has the molecular formula C24H41IN4O4 and a molecular weight of 576.52 g/mol. Its IUPAC name is 2-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide
PubChem CID111658913
Molecular FormulaC24H41IN4O4
Molecular Weight576.52 g/mol
Exact Mass576.22
IUPAC Name2-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)c(OC2CCCC2)c1)NCC(C)(O)CN1CCOCC1.I
InChIInChI=1S/C24H40N4O4.HI/c1-4-25-23(27-17-24(2,29)18-28-11-13-31-14-12-28)26-16-19-9-10-21(30-3)22(15-19)32-20-7-5-6-8-20;/h9-10,15,20,29H,4-8,11-14,16-18H2,1-3H3,(H2,25,26,27);1H
InChIKeyVNNBCDZEOWRTTE-UHFFFAOYSA-N
XLogP2.77
TPSA87.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.52
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-[(4-methoxy-3-methylphenyl)methyl]guanidine
CID 111657804
2-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-1-ethyl-3-(2-methoxy-2-methylpropyl)guanidine;hydroiodide
CID 111605466
2-[[4-[cyclohexyl(methyl)amino]phenyl]methyl]-1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine
CID 111658686
2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111657335
1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111658049
2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111658095
methyl N-[4-[[[ethylamino-[(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)amino]methylidene]amino]methyl]phenyl]carbamate;hydroiodide
CID 111657355
2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111658093
2-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-1-ethyl-3-(2-methoxyethyl)guanidine
CID 110942228
1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111657280
2-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111915415
2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111658983

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 2-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide (CID 111658913) is 2-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccc(OC)c(OC2CCCC2)c1)NCC(C)(O)CN1CCOCC1.I.
What is the InChIKey of 2-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide?
The InChIKey is VNNBCDZEOWRTTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N4O4.HI/c1-4-25-23(27-17-24(2,29)18-28-11-13-31-14-12-28)26-16-19-9-10-21(30-3)22(15-19)32-20-7-5-6-8-20;/h9-10,15,20,29H,4-8,11-14,16-18H2,1-3H3,(H2,25,26,27);1H.
What are the key properties of 2-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide?
2-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide has a molecular weight of 576.52 g/mol, XLogP of 2.77, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111658913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).