2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-[2-(2-butoxyethoxy)ethyl]-3-ethylguanidine

C23H41N5O2 — CID 111693404

IUPAC2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-[2-(2-butoxyethoxy)ethyl]-3-ethylguanidine
SMILESCCCCOCCOCCN/C(=N/Cc1ccc(N2CCCCCC2)nc1)NCC
InChIInChI=1S/C23H41N5O2/c1-3-5-15-29-17-18-30-16-12-25-23(24-4-2)27-20-21-10-11-22(26-19-21)28-13-8-6-7-9-14-28/h10-11,19H,3-9,12-18,20H2,1-2H3,(H2,24,25,27)
InChIKeyKEWIBFKNSREAOB-UHFFFAOYSA-N
MW419.61 g/mol
LogP3.35
Rot. Bonds13

About 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-[2-(2-butoxyethoxy)ethyl]-3-ethylguanidine

2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-[2-(2-butoxyethoxy)ethyl]-3-ethylguanidine (PubChem CID 111693404) has the molecular formula C23H41N5O2 and a molecular weight of 419.61 g/mol. Its IUPAC name is 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-[2-(2-butoxyethoxy)ethyl]-3-ethylguanidine.

Molecular Properties

Compound Name2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-[2-(2-butoxyethoxy)ethyl]-3-ethylguanidine
PubChem CID111693404
Molecular FormulaC23H41N5O2
Molecular Weight419.61 g/mol
Exact Mass419.33
IUPAC Name2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-[2-(2-butoxyethoxy)ethyl]-3-ethylguanidine
SMILESCCCCOCCOCCN/C(=N/Cc1ccc(N2CCCCCC2)nc1)NCC
InChIInChI=1S/C23H41N5O2/c1-3-5-15-29-17-18-30-16-12-25-23(24-4-2)27-20-21-10-11-22(26-19-21)28-13-8-6-7-9-14-28/h10-11,19H,3-9,12-18,20H2,1-2H3,(H2,24,25,27)
InChIKeyKEWIBFKNSREAOB-UHFFFAOYSA-N
XLogP3.35
TPSA71.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.61
LogP ≤ 53.35
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-3-[2-(3-methylbutoxy)ethyl]-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
CID 111971180
2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide
CID 111946128
1-(3-butoxypropyl)-3-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine
CID 111239897
2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1,3-diethylguanidine;hydroiodide
CID 110925737
2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-[3-(cyclopropylmethoxy)propyl]-3-ethylguanidine;hydroiodide
CID 111392808
2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111409415
2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111416884
2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-tert-butyl-3-ethylguanidine;hydroiodide
CID 110964184
2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine
CID 111652162
tert-butyl N-[3-[[N'-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate
CID 111887655
1-(3-ethoxypropyl)-3-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111223638
1-ethyl-3-[(4-methoxyphenyl)methyl]-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
CID 111183940

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-[2-(2-butoxyethoxy)ethyl]-3-ethylguanidine?
The IUPAC name of 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-[2-(2-butoxyethoxy)ethyl]-3-ethylguanidine (CID 111693404) is 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-[2-(2-butoxyethoxy)ethyl]-3-ethylguanidine.
What is the SMILES notation for 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-[2-(2-butoxyethoxy)ethyl]-3-ethylguanidine?
The canonical SMILES for 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-[2-(2-butoxyethoxy)ethyl]-3-ethylguanidine is CCCCOCCOCCN/C(=N/Cc1ccc(N2CCCCCC2)nc1)NCC.
What is the InChIKey of 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-[2-(2-butoxyethoxy)ethyl]-3-ethylguanidine?
The InChIKey is KEWIBFKNSREAOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41N5O2/c1-3-5-15-29-17-18-30-16-12-25-23(24-4-2)27-20-21-10-11-22(26-19-21)28-13-8-6-7-9-14-28/h10-11,19H,3-9,12-18,20H2,1-2H3,(H2,24,25,27).
What are the key properties of 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-[2-(2-butoxyethoxy)ethyl]-3-ethylguanidine?
2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-[2-(2-butoxyethoxy)ethyl]-3-ethylguanidine has a molecular weight of 419.61 g/mol, XLogP of 3.35, 13 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-[2-(2-butoxyethoxy)ethyl]-3-ethylguanidine is sourced from PubChem (CID 111693404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).