1-[4-(3,5-dichloro-2-pyridinyl)-1,4-diazepan-1-yl]ethanone

C12H15Cl2N3O — CID 166604874

IUPAC1-[4-(3,5-dichloro-2-pyridinyl)-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(c2ncc(Cl)cc2Cl)CC1
InChIInChI=1S/C12H15Cl2N3O/c1-9(18)16-3-2-4-17(6-5-16)12-11(14)7-10(13)8-15-12/h7-8H,2-6H2,1H3
InChIKeyCMMBWMUTNHILDV-UHFFFAOYSA-N
MW288.18 g/mol
LogP2.45
Rot. Bonds1

About 1-[4-(3,5-dichloro-2-pyridinyl)-1,4-diazepan-1-yl]ethanone

1-[4-(3,5-dichloro-2-pyridinyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 166604874) has the molecular formula C12H15Cl2N3O and a molecular weight of 288.18 g/mol. Its IUPAC name is 1-[4-(3,5-dichloro-2-pyridinyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(3,5-dichloro-2-pyridinyl)-1,4-diazepan-1-yl]ethanone
PubChem CID166604874
Molecular FormulaC12H15Cl2N3O
Molecular Weight288.18 g/mol
Exact Mass287.06
IUPAC Name1-[4-(3,5-dichloro-2-pyridinyl)-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(c2ncc(Cl)cc2Cl)CC1
InChIInChI=1S/C12H15Cl2N3O/c1-9(18)16-3-2-4-17(6-5-16)12-11(14)7-10(13)8-15-12/h7-8H,2-6H2,1H3
InChIKeyCMMBWMUTNHILDV-UHFFFAOYSA-N
XLogP2.45
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.18
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]ethanone
CID 2480749
2-amino-1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]propan-1-one
CID 119844372
4-[4-(3,5-dichloro-2-pyridinyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 120674391
3-amino-1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]butan-1-one
CID 119844408
(1-aminocyclopropyl)-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]methanone;dihydrochloride
CID 119844341
(2S)-2-amino-1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride
CID 119844383
[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 51160163
[1-(3,5-dichloro-2-pyridinyl)piperidin-3-yl]-piperidin-1-ylmethanone
CID 166600860
2-[[2-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]-methylamino]acetic acid
CID 119906280
(4-chloro-2-fluorophenyl)-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]methanone
CID 87006636
[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-(4-hydroxy-2-methylphenyl)methanone
CID 75470049
4-(3,5-dichloro-2-pyridinyl)-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide
CID 10200562

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,5-dichloro-2-pyridinyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-(3,5-dichloro-2-pyridinyl)-1,4-diazepan-1-yl]ethanone (CID 166604874) is 1-[4-(3,5-dichloro-2-pyridinyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-(3,5-dichloro-2-pyridinyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-(3,5-dichloro-2-pyridinyl)-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCCN(c2ncc(Cl)cc2Cl)CC1.
What is the InChIKey of 1-[4-(3,5-dichloro-2-pyridinyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is CMMBWMUTNHILDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl2N3O/c1-9(18)16-3-2-4-17(6-5-16)12-11(14)7-10(13)8-15-12/h7-8H,2-6H2,1H3.
What are the key properties of 1-[4-(3,5-dichloro-2-pyridinyl)-1,4-diazepan-1-yl]ethanone?
1-[4-(3,5-dichloro-2-pyridinyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 288.18 g/mol, XLogP of 2.45, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,5-dichloro-2-pyridinyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 166604874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).