2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine

C23H39N5O2 — CID 111409415

IUPAC2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
SMILESCCN/C(=N\Cc1ccc(N2CCCCCC2)nc1)NCCCOCC1CCCO1
InChIInChI=1S/C23H39N5O2/c1-2-24-23(25-12-8-15-29-19-21-9-7-16-30-21)27-18-20-10-11-22(26-17-20)28-13-5-3-4-6-14-28/h10-11,17,21H,2-9,12-16,18-19H2,1H3,(H2,24,25,27)
InChIKeyBBYJLABWSLSTQQ-UHFFFAOYSA-N
MW417.60 g/mol
LogP3.10
Rot. Bonds10

About 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine

2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine (PubChem CID 111409415) has the molecular formula C23H39N5O2 and a molecular weight of 417.60 g/mol. Its IUPAC name is 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine.

Molecular Properties

Compound Name2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
PubChem CID111409415
Molecular FormulaC23H39N5O2
Molecular Weight417.60 g/mol
Exact Mass417.31
IUPAC Name2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
SMILESCCN/C(=N\Cc1ccc(N2CCCCCC2)nc1)NCCCOCC1CCCO1
InChIInChI=1S/C23H39N5O2/c1-2-24-23(25-12-8-15-29-19-21-9-7-16-30-21)27-18-20-10-11-22(26-17-20)28-13-5-3-4-6-14-28/h10-11,17,21H,2-9,12-16,18-19H2,1H3,(H2,24,25,27)
InChIKeyBBYJLABWSLSTQQ-UHFFFAOYSA-N
XLogP3.10
TPSA71.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.60
LogP ≤ 53.10
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'}

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Related Compounds

1-ethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111409067
2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-[3-(cyclopropylmethoxy)propyl]-3-ethylguanidine;hydroiodide
CID 111392808
1-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111407625
2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111407673
1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111407613
2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide
CID 111946128
2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-[2-(2-butoxyethoxy)ethyl]-3-ethylguanidine
CID 111693404
1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111409728
1-ethyl-2-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111408763
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine
CID 111392451
1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111408858
N-ethyl-4-[[[ethylamino-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]methyl]benzamide
CID 111409721

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine?
The IUPAC name of 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine (CID 111409415) is 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine.
What is the SMILES notation for 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine?
The canonical SMILES for 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine is CCN/C(=N\Cc1ccc(N2CCCCCC2)nc1)NCCCOCC1CCCO1.
What is the InChIKey of 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine?
The InChIKey is BBYJLABWSLSTQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N5O2/c1-2-24-23(25-12-8-15-29-19-21-9-7-16-30-21)27-18-20-10-11-22(26-17-20)28-13-5-3-4-6-14-28/h10-11,17,21H,2-9,12-16,18-19H2,1H3,(H2,24,25,27).
What are the key properties of 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine?
2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine has a molecular weight of 417.60 g/mol, XLogP of 3.10, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine is sourced from PubChem (CID 111409415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).