[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(6-methyl-2-pyridinyl)methanone

C14H20BrN3O — CID 80665013

IUPAC[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(6-methyl-2-pyridinyl)methanone
SMILESCc1cccc(C(=O)N2CCCN(CCBr)CC2)n1
InChIInChI=1S/C14H20BrN3O/c1-12-4-2-5-13(16-12)14(19)18-8-3-7-17(9-6-15)10-11-18/h2,4-5H,3,6-11H2,1H3
InChIKeyWNTLZXAORCQMDF-UHFFFAOYSA-N
MW326.24 g/mol
LogP1.93
Rot. Bonds3

About [4-(2-bromoethyl)-1,4-diazepan-1-yl]-(6-methyl-2-pyridinyl)methanone

[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(6-methyl-2-pyridinyl)methanone (PubChem CID 80665013) has the molecular formula C14H20BrN3O and a molecular weight of 326.24 g/mol. Its IUPAC name is [4-(2-bromoethyl)-1,4-diazepan-1-yl]-(6-methyl-2-pyridinyl)methanone.

Molecular Properties

Compound Name[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(6-methyl-2-pyridinyl)methanone
PubChem CID80665013
Molecular FormulaC14H20BrN3O
Molecular Weight326.24 g/mol
Exact Mass325.08
IUPAC Name[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(6-methyl-2-pyridinyl)methanone
SMILESCc1cccc(C(=O)N2CCCN(CCBr)CC2)n1
InChIInChI=1S/C14H20BrN3O/c1-12-4-2-5-13(16-12)14(19)18-8-3-7-17(9-6-15)10-11-18/h2,4-5H,3,6-11H2,1H3
InChIKeyWNTLZXAORCQMDF-UHFFFAOYSA-N
XLogP1.93
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.24
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(6-methylpyridine-2-carbonyl)-1,4-diazepan-1-yl]-N-propylacetamide
CID 166001796
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(5-bromo-2-pyridinyl)methanone
CID 80666142
(6-bromo-2-pyridinyl)-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]methanone
CID 103916899
2-[4-(6-methylpyridine-2-carbonyl)piperazin-1-yl]-2-oxoacetic acid
CID 167780535
[4-[(2R)-2-hydroxybutyl]piperazin-1-yl]-(6-methyl-2-pyridinyl)methanone
CID 95351719
[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-[6-(methylamino)-2-pyridinyl]methanone
CID 107226312
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(3,5-dimethylphenyl)methanone
CID 80665931
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(2-chlorophenyl)methanone
CID 80666247
1-(6-methylpyridine-2-carbonyl)piperidin-4-one
CID 24708249
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(2-bromo-6-fluorophenyl)methanone
CID 114561026
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(3-iodophenyl)methanone
CID 80666361
N-cyclohexyl-4-(6-methylpyridine-2-carbonyl)-1,4-diazepane-1-carboxamide
CID 138378584

Frequently Asked Questions

What is the IUPAC name of [4-(2-bromoethyl)-1,4-diazepan-1-yl]-(6-methyl-2-pyridinyl)methanone?
The IUPAC name of [4-(2-bromoethyl)-1,4-diazepan-1-yl]-(6-methyl-2-pyridinyl)methanone (CID 80665013) is [4-(2-bromoethyl)-1,4-diazepan-1-yl]-(6-methyl-2-pyridinyl)methanone.
What is the SMILES notation for [4-(2-bromoethyl)-1,4-diazepan-1-yl]-(6-methyl-2-pyridinyl)methanone?
The canonical SMILES for [4-(2-bromoethyl)-1,4-diazepan-1-yl]-(6-methyl-2-pyridinyl)methanone is Cc1cccc(C(=O)N2CCCN(CCBr)CC2)n1.
What is the InChIKey of [4-(2-bromoethyl)-1,4-diazepan-1-yl]-(6-methyl-2-pyridinyl)methanone?
The InChIKey is WNTLZXAORCQMDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3O/c1-12-4-2-5-13(16-12)14(19)18-8-3-7-17(9-6-15)10-11-18/h2,4-5H,3,6-11H2,1H3.
What are the key properties of [4-(2-bromoethyl)-1,4-diazepan-1-yl]-(6-methyl-2-pyridinyl)methanone?
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(6-methyl-2-pyridinyl)methanone has a molecular weight of 326.24 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-bromoethyl)-1,4-diazepan-1-yl]-(6-methyl-2-pyridinyl)methanone is sourced from PubChem (CID 80665013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).