1-(2-chloroethyl)-4-(6-methoxy-2-pyridinyl)-1,4-diazepane

C13H20ClN3O — CID 63587438

IUPAC1-(2-chloroethyl)-4-(6-methoxy-2-pyridinyl)-1,4-diazepane
SMILESCOc1cccc(N2CCCN(CCCl)CC2)n1
InChIInChI=1S/C13H20ClN3O/c1-18-13-5-2-4-12(15-13)17-8-3-7-16(9-6-14)10-11-17/h2,4-5H,3,6-11H2,1H3
InChIKeyWIYLVHLUYGYYCY-UHFFFAOYSA-N
MW269.78 g/mol
LogP1.84
Rot. Bonds4

About 1-(2-chloroethyl)-4-(6-methoxy-2-pyridinyl)-1,4-diazepane

1-(2-chloroethyl)-4-(6-methoxy-2-pyridinyl)-1,4-diazepane (PubChem CID 63587438) has the molecular formula C13H20ClN3O and a molecular weight of 269.78 g/mol. Its IUPAC name is 1-(2-chloroethyl)-4-(6-methoxy-2-pyridinyl)-1,4-diazepane.

Molecular Properties

Compound Name1-(2-chloroethyl)-4-(6-methoxy-2-pyridinyl)-1,4-diazepane
PubChem CID63587438
Molecular FormulaC13H20ClN3O
Molecular Weight269.78 g/mol
Exact Mass269.13
IUPAC Name1-(2-chloroethyl)-4-(6-methoxy-2-pyridinyl)-1,4-diazepane
SMILESCOc1cccc(N2CCCN(CCCl)CC2)n1
InChIInChI=1S/C13H20ClN3O/c1-18-13-5-2-4-12(15-13)17-8-3-7-16(9-6-14)10-11-17/h2,4-5H,3,6-11H2,1H3
InChIKeyWIYLVHLUYGYYCY-UHFFFAOYSA-N
XLogP1.84
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.78
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(2-chloroethyl)piperidin-1-yl]-6-methoxypyridine
CID 55212396
1-(2-chloroethyl)-4-(6-ethoxypyrimidin-4-yl)-1,4-diazepane
CID 66331346
2-[4-(2-chloroethyl)-1,4-diazepan-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine
CID 113390959
2-methoxy-6-(4-methylidenepiperidin-1-yl)pyridine
CID 175648058
1-(2-chloroethyl)-4-(6-propan-2-ylpyrimidin-4-yl)-1,4-diazepane
CID 55184602
1-(4-fluorophenyl)-4-(6-methoxy-2-pyridinyl)piperazine
CID 155976125
4-(6-methoxy-2-pyridinyl)piperazine-1-carboxylic acid
CID 91502477
2-[4-(6-methoxy-2-pyridinyl)piperazin-1-yl]-2-methylpropan-1-amine
CID 63591622
1-ethyl-4-[6-(4-fluorophenoxy)-2-pyridinyl]-1,4-diazepane
CID 91002810
N-(2-aminophenyl)-3-[4-(6-methoxy-2-pyridinyl)piperazin-1-yl]propanamide
CID 11971553
2-(4,4-difluoropiperidin-1-yl)-6-methoxypyridine
CID 169116672
1-(5-tert-butyl-2-pyridinyl)-4-(2-chloroethyl)-1,4-diazepane
CID 107875541

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-4-(6-methoxy-2-pyridinyl)-1,4-diazepane?
The IUPAC name of 1-(2-chloroethyl)-4-(6-methoxy-2-pyridinyl)-1,4-diazepane (CID 63587438) is 1-(2-chloroethyl)-4-(6-methoxy-2-pyridinyl)-1,4-diazepane.
What is the SMILES notation for 1-(2-chloroethyl)-4-(6-methoxy-2-pyridinyl)-1,4-diazepane?
The canonical SMILES for 1-(2-chloroethyl)-4-(6-methoxy-2-pyridinyl)-1,4-diazepane is COc1cccc(N2CCCN(CCCl)CC2)n1.
What is the InChIKey of 1-(2-chloroethyl)-4-(6-methoxy-2-pyridinyl)-1,4-diazepane?
The InChIKey is WIYLVHLUYGYYCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3O/c1-18-13-5-2-4-12(15-13)17-8-3-7-16(9-6-14)10-11-17/h2,4-5H,3,6-11H2,1H3.
What are the key properties of 1-(2-chloroethyl)-4-(6-methoxy-2-pyridinyl)-1,4-diazepane?
1-(2-chloroethyl)-4-(6-methoxy-2-pyridinyl)-1,4-diazepane has a molecular weight of 269.78 g/mol, XLogP of 1.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-4-(6-methoxy-2-pyridinyl)-1,4-diazepane is sourced from PubChem (CID 63587438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).