1-[(2-ethoxy-3-pyridinyl)methyl]-1,4-diazepane

C13H21N3O — CID 83896731

IUPAC1-[(2-ethoxy-3-pyridinyl)methyl]-1,4-diazepane
SMILESCCOc1ncccc1CN1CCCNCC1
InChIInChI=1S/C13H21N3O/c1-2-17-13-12(5-3-7-15-13)11-16-9-4-6-14-8-10-16/h3,5,7,14H,2,4,6,8-11H2,1H3
InChIKeyMAOGCIMPVOXNCJ-UHFFFAOYSA-N
MW235.33 g/mol
LogP1.28
Rot. Bonds4

About 1-[(2-ethoxy-3-pyridinyl)methyl]-1,4-diazepane

1-[(2-ethoxy-3-pyridinyl)methyl]-1,4-diazepane (PubChem CID 83896731) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is 1-[(2-ethoxy-3-pyridinyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[(2-ethoxy-3-pyridinyl)methyl]-1,4-diazepane
PubChem CID83896731
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name1-[(2-ethoxy-3-pyridinyl)methyl]-1,4-diazepane
SMILESCCOc1ncccc1CN1CCCNCC1
InChIInChI=1S/C13H21N3O/c1-2-17-13-12(5-3-7-15-13)11-16-9-4-6-14-8-10-16/h3,5,7,14H,2,4,6,8-11H2,1H3
InChIKeyMAOGCIMPVOXNCJ-UHFFFAOYSA-N
XLogP1.28
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(2-ethoxy-3-pyridinyl)methyl]-1,4-diazepane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(2-methoxy-3-pyridinyl)methyl]piperazine
CID 22032016
1-[(2-chloro-3-pyridinyl)methyl]-1,4-diazepane
CID 62471077
1-[[2-(methoxymethyl)-3-pyridinyl]methyl]piperazine
CID 138472326
1-[(2-chloro-3-pyridinyl)methyl]piperazine
CID 62471076
1-[(3-methyl-2-pyridinyl)methyl]-1,5-diazocane
CID 63306542
1-[(3-chloro-2-ethoxyphenyl)methyl]piperazine
CID 120833653
8-(piperazin-1-ylmethyl)quinoline;dihydrochloride
CID 82025621
1-[3-(2-ethoxyphenyl)propyl]-1,4-diazepane
CID 95468566
2-(1,4-diazepan-1-ylmethyl)-3-(2-ethoxyethyl)imidazo[4,5-b]pyridine
CID 19911562
1-[(2-ethylphenyl)methyl]piperazine
CID 62415674
1-[(2-fluorophenyl)methyl]-1,4-diazepane;hydrate;dihydrochloride
CID 47000648
1-(2-bromoethyl)-4-[(2-methoxy-3-pyridinyl)methyl]-1,4-diazepane
CID 80667519

Frequently Asked Questions

What is the IUPAC name of 1-[(2-ethoxy-3-pyridinyl)methyl]-1,4-diazepane?
The IUPAC name of 1-[(2-ethoxy-3-pyridinyl)methyl]-1,4-diazepane (CID 83896731) is 1-[(2-ethoxy-3-pyridinyl)methyl]-1,4-diazepane.
What is the SMILES notation for 1-[(2-ethoxy-3-pyridinyl)methyl]-1,4-diazepane?
The canonical SMILES for 1-[(2-ethoxy-3-pyridinyl)methyl]-1,4-diazepane is CCOc1ncccc1CN1CCCNCC1.
What is the InChIKey of 1-[(2-ethoxy-3-pyridinyl)methyl]-1,4-diazepane?
The InChIKey is MAOGCIMPVOXNCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O/c1-2-17-13-12(5-3-7-15-13)11-16-9-4-6-14-8-10-16/h3,5,7,14H,2,4,6,8-11H2,1H3.
What are the key properties of 1-[(2-ethoxy-3-pyridinyl)methyl]-1,4-diazepane?
1-[(2-ethoxy-3-pyridinyl)methyl]-1,4-diazepane has a molecular weight of 235.33 g/mol, XLogP of 1.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-ethoxy-3-pyridinyl)methyl]-1,4-diazepane is sourced from PubChem (CID 83896731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).