1-ethyl-2-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide

C26H45IN4O2 — CID 111643113

IUPAC1-ethyl-2-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(CN2CCC(C)CC2)c1)NCCCOCC1CCOCC1.I
InChIInChI=1S/C26H44N4O2.HI/c1-3-27-26(28-12-5-15-32-21-23-10-16-31-17-11-23)29-19-24-6-4-7-25(18-24)20-30-13-8-22(2)9-14-30;/h4,6-7,18,22-23H,3,5,8-17,19-21H2,1-2H3,(H2,27,28,29);1H
InChIKeyGRTZBQBOBFKBME-UHFFFAOYSA-N
MW572.58 g/mol
LogP4.42
Rot. Bonds11

About 1-ethyl-2-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide

1-ethyl-2-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide (PubChem CID 111643113) has the molecular formula C26H45IN4O2 and a molecular weight of 572.58 g/mol. Its IUPAC name is 1-ethyl-2-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
PubChem CID111643113
Molecular FormulaC26H45IN4O2
Molecular Weight572.58 g/mol
Exact Mass572.26
IUPAC Name1-ethyl-2-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(CN2CCC(C)CC2)c1)NCCCOCC1CCOCC1.I
InChIInChI=1S/C26H44N4O2.HI/c1-3-27-26(28-12-5-15-32-21-23-10-16-31-17-11-23)29-19-24-6-4-7-25(18-24)20-30-13-8-22(2)9-14-30;/h4,6-7,18,22-23H,3,5,8-17,19-21H2,1-2H3,(H2,27,28,29);1H
InChIKeyGRTZBQBOBFKBME-UHFFFAOYSA-N
XLogP4.42
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.58
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111393138
2-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111645978
1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111643990
1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111642553
1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111406934
2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111643112
1-ethyl-3-(3-methoxypropyl)-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 110973252
1-ethyl-3-(2-methoxyethyl)-2-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine
CID 110940182
1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]-2-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111642119
1-ethyl-2-[[3-(2-methylpropoxy)phenyl]methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111644325
2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111647341
2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111642721

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide (CID 111643113) is 1-ethyl-2-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(CN2CCC(C)CC2)c1)NCCCOCC1CCOCC1.I.
What is the InChIKey of 1-ethyl-2-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?
The InChIKey is GRTZBQBOBFKBME-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44N4O2.HI/c1-3-27-26(28-12-5-15-32-21-23-10-16-31-17-11-23)29-19-24-6-4-7-25(18-24)20-30-13-8-22(2)9-14-30;/h4,6-7,18,22-23H,3,5,8-17,19-21H2,1-2H3,(H2,27,28,29);1H.
What are the key properties of 1-ethyl-2-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?
1-ethyl-2-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide has a molecular weight of 572.58 g/mol, XLogP of 4.42, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111643113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).