1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide

C22H38IN3O4 — CID 110924701

IUPAC1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
SMILESCCOCCCN/C(=N\Cc1ccc(OC)cc1)NCCCOCC1CCCO1.I
InChIInChI=1S/C22H37N3O4.HI/c1-3-27-14-5-12-23-22(25-17-19-8-10-20(26-2)11-9-19)24-13-6-15-28-18-21-7-4-16-29-21;/h8-11,21H,3-7,12-18H2,1-2H3,(H2,23,24,25);1H
InChIKeyNXXRSUIPOWZQET-UHFFFAOYSA-N
MW535.47 g/mol
LogP3.36
Rot. Bonds14

About 1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide

1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide (PubChem CID 110924701) has the molecular formula C22H38IN3O4 and a molecular weight of 535.47 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
PubChem CID110924701
Molecular FormulaC22H38IN3O4
Molecular Weight535.47 g/mol
Exact Mass535.19
IUPAC Name1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
SMILESCCOCCCN/C(=N\Cc1ccc(OC)cc1)NCCCOCC1CCCO1.I
InChIInChI=1S/C22H37N3O4.HI/c1-3-27-14-5-12-23-22(25-17-19-8-10-20(26-2)11-9-19)24-13-6-15-28-18-21-7-4-16-29-21;/h8-11,21H,3-7,12-18H2,1-2H3,(H2,23,24,25);1H
InChIKeyNXXRSUIPOWZQET-UHFFFAOYSA-N
XLogP3.36
TPSA73.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.47
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111842172
1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[(2-propan-2-yloxan-3-yl)methyl]guanidine;hydroiodide
CID 111800081
1-[3-[(4-methoxyphenyl)methoxy]propyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111408984
1-(3-ethoxypropyl)-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine
CID 110928223
1-[3-(4-methoxyphenoxy)propyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111407796
N-ethyl-4-[[[ethylamino-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]methyl]benzamide
CID 111409721
1-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111407625
1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]-2-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine
CID 111409469
1-(2-cyclopentyl-2-hydroxyethyl)-3-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111427124
1-(3-ethoxypropyl)-3-[(3-hydroxycyclopentyl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 110062404
1-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111407432
1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111407613

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide (CID 110924701) is 1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide is CCOCCCN/C(=N\Cc1ccc(OC)cc1)NCCCOCC1CCCO1.I.
What is the InChIKey of 1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?
The InChIKey is NXXRSUIPOWZQET-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N3O4.HI/c1-3-27-14-5-12-23-22(25-17-19-8-10-20(26-2)11-9-19)24-13-6-15-28-18-21-7-4-16-29-21;/h8-11,21H,3-7,12-18H2,1-2H3,(H2,23,24,25);1H.
What are the key properties of 1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?
1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide has a molecular weight of 535.47 g/mol, XLogP of 3.36, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 110924701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).