2-chloro-1-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]ethanone

C13H16ClN3O2 — CID 167785609

IUPAC2-chloro-1-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]ethanone
SMILESO=C(CCl)N1CCCN(C(=O)c2ccncc2)CC1
InChIInChI=1S/C13H16ClN3O2/c14-10-12(18)16-6-1-7-17(9-8-16)13(19)11-2-4-15-5-3-11/h2-5H,1,6-10H2
InChIKeyMIGHTOJXUHGIBE-UHFFFAOYSA-N
MW281.74 g/mol
LogP0.99
Rot. Bonds2

About 2-chloro-1-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]ethanone

2-chloro-1-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 167785609) has the molecular formula C13H16ClN3O2 and a molecular weight of 281.74 g/mol. Its IUPAC name is 2-chloro-1-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]ethanone
PubChem CID167785609
Molecular FormulaC13H16ClN3O2
Molecular Weight281.74 g/mol
Exact Mass281.09
IUPAC Name2-chloro-1-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]ethanone
SMILESO=C(CCl)N1CCCN(C(=O)c2ccncc2)CC1
InChIInChI=1S/C13H16ClN3O2/c14-10-12(18)16-6-1-7-17(9-8-16)13(19)11-2-4-15-5-3-11/h2-5H,1,6-10H2
InChIKeyMIGHTOJXUHGIBE-UHFFFAOYSA-N
XLogP0.99
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.74
LogP ≤ 50.99
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

(4-methylphenyl)-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110798290
[4-(2,6-dichloropyridine-4-carbonyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 78878529
[4-(piperidine-1-carbonyl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 31868528
3-(4-ethylphenyl)-1-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 110798892
methyl 4-(pyridine-4-carbonyl)-1,4-diazepane-1-carboxylate
CID 84549542
pyridin-4-yl-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 108545747
phenyl-[4-(pyridine-4-carbonyl)piperazin-1-yl]methanone
CID 742493
N-[2-oxo-2-[4-[2-(pyridine-4-carbonylamino)acetyl]-1,4-diazepan-1-yl]ethyl]pyridine-4-carboxamide
CID 166219117
(4-iodopiperazin-1-yl)-pyridin-4-ylmethanone
CID 164591496
2-(2-methylphenoxy)-1-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110798910
[4-(2,5-dimethylbenzoyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 110808553
[4-(4-aminobutyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 43251908

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-chloro-1-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]ethanone (CID 167785609) is 2-chloro-1-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-chloro-1-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]ethanone is O=C(CCl)N1CCCN(C(=O)c2ccncc2)CC1.
What is the InChIKey of 2-chloro-1-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is MIGHTOJXUHGIBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O2/c14-10-12(18)16-6-1-7-17(9-8-16)13(19)11-2-4-15-5-3-11/h2-5H,1,6-10H2.
What are the key properties of 2-chloro-1-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]ethanone?
2-chloro-1-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 281.74 g/mol, XLogP of 0.99, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 167785609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).