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

C25H42N4O2 — CID 111645978

IUPAC2-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
SMILESCCN/C(=N\Cc1cccc(CN2CCCCCC2)c1)NCCCOCC1CCOC1
InChIInChI=1S/C25H42N4O2/c1-2-26-25(27-12-8-15-30-20-24-11-16-31-21-24)28-18-22-9-7-10-23(17-22)19-29-13-5-3-4-6-14-29/h7,9-10,17,24H,2-6,8,11-16,18-21H2,1H3,(H2,26,27,28)
InChIKeyFUEDDKHZOIWDSB-UHFFFAOYSA-N
MW430.64 g/mol
LogP3.56
Rot. Bonds11

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

2-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine (PubChem CID 111645978) has the molecular formula C25H42N4O2 and a molecular weight of 430.64 g/mol. Its IUPAC name is 2-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine.

Molecular Properties

Compound Name2-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
PubChem CID111645978
Molecular FormulaC25H42N4O2
Molecular Weight430.64 g/mol
Exact Mass430.33
IUPAC Name2-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
SMILESCCN/C(=N\Cc1cccc(CN2CCCCCC2)c1)NCCCOCC1CCOC1
InChIInChI=1S/C25H42N4O2/c1-2-26-25(27-12-8-15-30-20-24-11-16-31-21-24)28-18-22-9-7-10-23(17-22)19-29-13-5-3-4-6-14-29/h7,9-10,17,24H,2-6,8,11-16,18-21H2,1H3,(H2,26,27,28)
InChIKeyFUEDDKHZOIWDSB-UHFFFAOYSA-N
XLogP3.56
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.64
LogP ≤ 53.56
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'}

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Related Compounds

2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111647341
1-ethyl-2-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643113
2-[[2-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111987567
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111393138
1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111642553
1-[[3-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111645263
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111648106
1-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111647402
2-[(3-ethoxyphenyl)methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111647418
1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]-2-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111642119
1-ethyl-2-[(3-nitrophenyl)methyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111646829
N-[3-[[[ethylamino-[3-(oxolan-3-ylmethoxy)propylamino]methylidene]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide
CID 111647185

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine?
The IUPAC name of 2-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine (CID 111645978) is 2-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine.
What is the SMILES notation for 2-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine?
The canonical SMILES for 2-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine is CCN/C(=N\Cc1cccc(CN2CCCCCC2)c1)NCCCOCC1CCOC1.
What is the InChIKey of 2-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine?
The InChIKey is FUEDDKHZOIWDSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42N4O2/c1-2-26-25(27-12-8-15-30-20-24-11-16-31-21-24)28-18-22-9-7-10-23(17-22)19-29-13-5-3-4-6-14-29/h7,9-10,17,24H,2-6,8,11-16,18-21H2,1H3,(H2,26,27,28).
What are the key properties of 2-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine?
2-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine has a molecular weight of 430.64 g/mol, XLogP of 3.56, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine is sourced from PubChem (CID 111645978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).