2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide

C25H43IN4O2 — CID 111647341

IUPAC2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(CN2CCCCCC2)cc1)NCCCOCC1CCOC1.I
InChIInChI=1S/C25H42N4O2.HI/c1-2-26-25(27-13-7-16-30-20-24-12-17-31-21-24)28-18-22-8-10-23(11-9-22)19-29-14-5-3-4-6-15-29;/h8-11,24H,2-7,12-21H2,1H3,(H2,26,27,28);1H
InChIKeyMHLRBFCFUWGKMT-UHFFFAOYSA-N
MW558.55 g/mol
LogP4.18
Rot. Bonds11

About 2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide

2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide (PubChem CID 111647341) has the molecular formula C25H43IN4O2 and a molecular weight of 558.55 g/mol. Its IUPAC name is 2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
PubChem CID111647341
Molecular FormulaC25H43IN4O2
Molecular Weight558.55 g/mol
Exact Mass558.24
IUPAC Name2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(CN2CCCCCC2)cc1)NCCCOCC1CCOC1.I
InChIInChI=1S/C25H42N4O2.HI/c1-2-26-25(27-13-7-16-30-20-24-12-17-31-21-24)28-18-22-8-10-23(11-9-22)19-29-14-5-3-4-6-15-29;/h8-11,24H,2-7,12-21H2,1H3,(H2,26,27,28);1H
InChIKeyMHLRBFCFUWGKMT-UHFFFAOYSA-N
XLogP4.18
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.55
LogP ≤ 54.18
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-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111642553
2-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111645978
2-[[2-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111987567
1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111407613
1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111645531
2-methyl-1-[3-(oxolan-3-ylmethoxy)propyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111645627
1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]-2-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111642119
1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111646472
1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111645852
N-butyl-4-[[[ethylamino-[3-(oxolan-3-ylmethoxy)propylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111646875
1-ethyl-2-[(4-methylphenyl)methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643073
2-[(2-chlorophenyl)methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111645449

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide (CID 111647341) is 2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(CN2CCCCCC2)cc1)NCCCOCC1CCOC1.I.
What is the InChIKey of 2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide?
The InChIKey is MHLRBFCFUWGKMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42N4O2.HI/c1-2-26-25(27-13-7-16-30-20-24-12-17-31-21-24)28-18-22-8-10-23(11-9-22)19-29-14-5-3-4-6-15-29;/h8-11,24H,2-7,12-21H2,1H3,(H2,26,27,28);1H.
What are the key properties of 2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide?
2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide has a molecular weight of 558.55 g/mol, XLogP of 4.18, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111647341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).