1-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]-3-(2-pyridin-3-yloxyethyl)guanidine

C19H31N5O2 — CID 111838631

IUPAC1-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]-3-(2-pyridin-3-yloxyethyl)guanidine
SMILESCCN/C(=N\CCCN1CCCCCC1=O)NCCOc1cccnc1
InChIInChI=1S/C19H31N5O2/c1-2-21-19(23-12-15-26-17-8-6-10-20-16-17)22-11-7-14-24-13-5-3-4-9-18(24)25/h6,8,10,16H,2-5,7,9,11-15H2,1H3,(H2,21,22,23)
InChIKeyPIIGERYDMBVYOQ-UHFFFAOYSA-N
MW361.49 g/mol
LogP1.81
Rot. Bonds9

About 1-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]-3-(2-pyridin-3-yloxyethyl)guanidine

1-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]-3-(2-pyridin-3-yloxyethyl)guanidine (PubChem CID 111838631) has the molecular formula C19H31N5O2 and a molecular weight of 361.49 g/mol. Its IUPAC name is 1-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]-3-(2-pyridin-3-yloxyethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]-3-(2-pyridin-3-yloxyethyl)guanidine
PubChem CID111838631
Molecular FormulaC19H31N5O2
Molecular Weight361.49 g/mol
Exact Mass361.25
IUPAC Name1-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]-3-(2-pyridin-3-yloxyethyl)guanidine
SMILESCCN/C(=N\CCCN1CCCCCC1=O)NCCOc1cccnc1
InChIInChI=1S/C19H31N5O2/c1-2-21-19(23-12-15-26-17-8-6-10-20-16-17)22-11-7-14-24-13-5-3-4-9-18(24)25/h6,8,10,16H,2-5,7,9,11-15H2,1H3,(H2,21,22,23)
InChIKeyPIIGERYDMBVYOQ-UHFFFAOYSA-N
XLogP1.81
TPSA78.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 51.81
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-[3-(azepan-1-yl)propyl]-1-ethyl-3-(2-pyridin-3-yloxyethyl)guanidine
CID 111838187
1-ethyl-2-[3-(3-methoxyphenoxy)propyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine
CID 111796399
1-ethyl-3-[4-(4-fluorophenoxy)butyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine
CID 111347964
1-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]-3-[2-[3-(trifluoromethyl)phenoxy]ethyl]guanidine
CID 111146945
1-(3-ethoxypropyl)-3-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]guanidine
CID 111225025
1-ethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 109402638
1-[2-(3,4-difluorophenoxy)ethyl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111835157
1-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111348128
1-[2-(2,3-dichlorophenoxy)ethyl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111146674
1-ethyl-2-(2-morpholin-4-ylethyl)-3-(2-pyridin-3-yloxyethyl)guanidine
CID 111835729
1-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111347609
1-ethyl-3-[3-[(4-methoxyphenyl)methoxy]propyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine
CID 111348076

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]-3-(2-pyridin-3-yloxyethyl)guanidine?
The IUPAC name of 1-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]-3-(2-pyridin-3-yloxyethyl)guanidine (CID 111838631) is 1-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]-3-(2-pyridin-3-yloxyethyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]-3-(2-pyridin-3-yloxyethyl)guanidine?
The canonical SMILES for 1-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]-3-(2-pyridin-3-yloxyethyl)guanidine is CCN/C(=N\CCCN1CCCCCC1=O)NCCOc1cccnc1.
What is the InChIKey of 1-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]-3-(2-pyridin-3-yloxyethyl)guanidine?
The InChIKey is PIIGERYDMBVYOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O2/c1-2-21-19(23-12-15-26-17-8-6-10-20-16-17)22-11-7-14-24-13-5-3-4-9-18(24)25/h6,8,10,16H,2-5,7,9,11-15H2,1H3,(H2,21,22,23).
What are the key properties of 1-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]-3-(2-pyridin-3-yloxyethyl)guanidine?
1-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]-3-(2-pyridin-3-yloxyethyl)guanidine has a molecular weight of 361.49 g/mol, XLogP of 1.81, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]-3-(2-pyridin-3-yloxyethyl)guanidine is sourced from PubChem (CID 111838631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).