1-(5-but-2-enyl-6-chloro-3-pyridinyl)-1,4-diazepane

C14H20ClN3 — CID 173179920

IUPAC1-(5-but-2-enyl-6-chloro-3-pyridinyl)-1,4-diazepane
SMILESCC=CCc1cc(N2CCCNCC2)cnc1Cl
InChIInChI=1S/C14H20ClN3/c1-2-3-5-12-10-13(11-17-14(12)15)18-8-4-6-16-7-9-18/h2-3,10-11,16H,4-9H2,1H3
InChIKeyZCCPAOUVXFNRGM-UHFFFAOYSA-N
MW265.79 g/mol
LogP2.65
Rot. Bonds3

About 1-(5-but-2-enyl-6-chloro-3-pyridinyl)-1,4-diazepane

1-(5-but-2-enyl-6-chloro-3-pyridinyl)-1,4-diazepane (PubChem CID 173179920) has the molecular formula C14H20ClN3 and a molecular weight of 265.79 g/mol. Its IUPAC name is 1-(5-but-2-enyl-6-chloro-3-pyridinyl)-1,4-diazepane.

Molecular Properties

Compound Name1-(5-but-2-enyl-6-chloro-3-pyridinyl)-1,4-diazepane
PubChem CID173179920
Molecular FormulaC14H20ClN3
Molecular Weight265.79 g/mol
Exact Mass265.13
IUPAC Name1-(5-but-2-enyl-6-chloro-3-pyridinyl)-1,4-diazepane
SMILESCC=CCc1cc(N2CCCNCC2)cnc1Cl
InChIInChI=1S/C14H20ClN3/c1-2-3-5-12-10-13(11-17-14(12)15)18-8-4-6-16-7-9-18/h2-3,10-11,16H,4-9H2,1H3
InChIKeyZCCPAOUVXFNRGM-UHFFFAOYSA-N
XLogP2.65
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.79
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(6-bromo-5-ethyl-3-pyridinyl)-1,4-diazepane
CID 54223601
1-(5-ethyl-6-iodo-3-pyridinyl)-1,4-diazepane
CID 22053478
1-(6-fluoro-5-pentyl-3-pyridinyl)-1,4-diazepane
CID 22053421
1-(5-ethoxy-6-fluoro-3-pyridinyl)-1,4-diazepane
CID 22053530
5-(1,4-diazepan-1-yl)-2-iodopyridin-3-ol;hydrochloride
CID 11573964
1-(6-bromo-5-chloro-3-pyridinyl)-1,4-diazepane;(E)-but-2-enedioic acid
CID 11589548
1-(6-bromo-5-prop-1-ynyl-3-pyridinyl)-1,4-diazepane
CID 22053404
1-(5-ethenoxy-6-iodo-3-pyridinyl)-1,4-diazepane
CID 22053512
5-(1,4-diazepan-1-yl)pyridin-3-ol
CID 10559695
1-(6-bromo-3-pyridinyl)-1,4-diazepane
CID 10131290
1-(6-fluoro-3-pyridinyl)-1,4-diazepane
CID 45116239
1-[5-(3-methoxy-3-methylbutoxy)-3-pyridinyl]-1,4-diazepane
CID 103036448

Frequently Asked Questions

What is the IUPAC name of 1-(5-but-2-enyl-6-chloro-3-pyridinyl)-1,4-diazepane?
The IUPAC name of 1-(5-but-2-enyl-6-chloro-3-pyridinyl)-1,4-diazepane (CID 173179920) is 1-(5-but-2-enyl-6-chloro-3-pyridinyl)-1,4-diazepane.
What is the SMILES notation for 1-(5-but-2-enyl-6-chloro-3-pyridinyl)-1,4-diazepane?
The canonical SMILES for 1-(5-but-2-enyl-6-chloro-3-pyridinyl)-1,4-diazepane is CC=CCc1cc(N2CCCNCC2)cnc1Cl.
What is the InChIKey of 1-(5-but-2-enyl-6-chloro-3-pyridinyl)-1,4-diazepane?
The InChIKey is ZCCPAOUVXFNRGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3/c1-2-3-5-12-10-13(11-17-14(12)15)18-8-4-6-16-7-9-18/h2-3,10-11,16H,4-9H2,1H3.
What are the key properties of 1-(5-but-2-enyl-6-chloro-3-pyridinyl)-1,4-diazepane?
1-(5-but-2-enyl-6-chloro-3-pyridinyl)-1,4-diazepane has a molecular weight of 265.79 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-but-2-enyl-6-chloro-3-pyridinyl)-1,4-diazepane is sourced from PubChem (CID 173179920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).