1-(2-ethoxyethyl)-4-pyridin-2-yl-1,4-diazepane

C14H23N3O — CID 75506679

IUPAC1-(2-ethoxyethyl)-4-pyridin-2-yl-1,4-diazepane
SMILESCCOCCN1CCCN(c2ccccn2)CC1
InChIInChI=1S/C14H23N3O/c1-2-18-13-12-16-8-5-9-17(11-10-16)14-6-3-4-7-15-14/h3-4,6-7H,2,5,8-13H2,1H3
InChIKeyLSWBWZFIQKSZQP-UHFFFAOYSA-N
MW249.36 g/mol
LogP1.63
Rot. Bonds5

About 1-(2-ethoxyethyl)-4-pyridin-2-yl-1,4-diazepane

1-(2-ethoxyethyl)-4-pyridin-2-yl-1,4-diazepane (PubChem CID 75506679) has the molecular formula C14H23N3O and a molecular weight of 249.36 g/mol. Its IUPAC name is 1-(2-ethoxyethyl)-4-pyridin-2-yl-1,4-diazepane.

Molecular Properties

Compound Name1-(2-ethoxyethyl)-4-pyridin-2-yl-1,4-diazepane
PubChem CID75506679
Molecular FormulaC14H23N3O
Molecular Weight249.36 g/mol
Exact Mass249.18
IUPAC Name1-(2-ethoxyethyl)-4-pyridin-2-yl-1,4-diazepane
SMILESCCOCCN1CCCN(c2ccccn2)CC1
InChIInChI=1S/C14H23N3O/c1-2-18-13-12-16-8-5-9-17(11-10-16)14-6-3-4-7-15-14/h3-4,6-7H,2,5,8-13H2,1H3
InChIKeyLSWBWZFIQKSZQP-UHFFFAOYSA-N
XLogP1.63
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-methyl-4-pyridin-2-yl-1,4-diazepane
CID 11790022
3-(4-pyridin-2-ylpiperazin-1-yl)propan-1-amine
CID 14854856
1-ethoxy-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol
CID 3774471
1,4,8,11-tetrakis(2-ethoxyethyl)-1,4,8,11-tetrazacyclotetradecane
CID 10529041
1-(2-bromoethyl)-4-pyridin-2-ylpiperazine
CID 61288555
2-(4-pyridin-2-yl-1,4-diazepan-1-yl)acetonitrile
CID 136531044
1-(5-chloropentyl)-4-pyridin-2-ylpiperazine
CID 61288750
1-pyridin-2-yl-4-(pyridin-4-ylmethyl)-1,4-diazepane
CID 95811327
4-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]morpholine
CID 13345110
2-(4-pyridin-2-ylpiperazin-1-yl)ethanamine;tetrahydrochloride
CID 23627586
N-(2-methoxyethyl)-4-(4-pyridin-2-ylpiperazin-1-yl)butan-1-amine
CID 62569653
7-(4-pyridin-2-ylpiperazin-1-yl)heptan-1-amine
CID 28598378

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxyethyl)-4-pyridin-2-yl-1,4-diazepane?
The IUPAC name of 1-(2-ethoxyethyl)-4-pyridin-2-yl-1,4-diazepane (CID 75506679) is 1-(2-ethoxyethyl)-4-pyridin-2-yl-1,4-diazepane.
What is the SMILES notation for 1-(2-ethoxyethyl)-4-pyridin-2-yl-1,4-diazepane?
The canonical SMILES for 1-(2-ethoxyethyl)-4-pyridin-2-yl-1,4-diazepane is CCOCCN1CCCN(c2ccccn2)CC1.
What is the InChIKey of 1-(2-ethoxyethyl)-4-pyridin-2-yl-1,4-diazepane?
The InChIKey is LSWBWZFIQKSZQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O/c1-2-18-13-12-16-8-5-9-17(11-10-16)14-6-3-4-7-15-14/h3-4,6-7H,2,5,8-13H2,1H3.
What are the key properties of 1-(2-ethoxyethyl)-4-pyridin-2-yl-1,4-diazepane?
1-(2-ethoxyethyl)-4-pyridin-2-yl-1,4-diazepane has a molecular weight of 249.36 g/mol, XLogP of 1.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyethyl)-4-pyridin-2-yl-1,4-diazepane is sourced from PubChem (CID 75506679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).