4-(3-chloro-4-methoxyphenyl)-1,4-diazocan-5-one

C13H17ClN2O2 — CID 117015374

IUPAC4-(3-chloro-4-methoxyphenyl)-1,4-diazocan-5-one
SMILESCOc1ccc(N2CCNCCCC2=O)cc1Cl
InChIInChI=1S/C13H17ClN2O2/c1-18-12-5-4-10(9-11(12)14)16-8-7-15-6-2-3-13(16)17/h4-5,9,15H,2-3,6-8H2,1H3
InChIKeyZEOLGZSSZBEFDH-UHFFFAOYSA-N
MW268.74 g/mol
LogP2.07
Rot. Bonds2

About 4-(3-chloro-4-methoxyphenyl)-1,4-diazocan-5-one

4-(3-chloro-4-methoxyphenyl)-1,4-diazocan-5-one (PubChem CID 117015374) has the molecular formula C13H17ClN2O2 and a molecular weight of 268.74 g/mol. Its IUPAC name is 4-(3-chloro-4-methoxyphenyl)-1,4-diazocan-5-one.

Molecular Properties

Compound Name4-(3-chloro-4-methoxyphenyl)-1,4-diazocan-5-one
PubChem CID117015374
Molecular FormulaC13H17ClN2O2
Molecular Weight268.74 g/mol
Exact Mass268.10
IUPAC Name4-(3-chloro-4-methoxyphenyl)-1,4-diazocan-5-one
SMILESCOc1ccc(N2CCNCCCC2=O)cc1Cl
InChIInChI=1S/C13H17ClN2O2/c1-18-12-5-4-10(9-11(12)14)16-8-7-15-6-2-3-13(16)17/h4-5,9,15H,2-3,6-8H2,1H3
InChIKeyZEOLGZSSZBEFDH-UHFFFAOYSA-N
XLogP2.07
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.74
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,4-dimethoxyphenyl)-1,4-diazepan-2-one
CID 82297454
1-(3-chloro-4-methoxyphenyl)imidazolidine-2,4-dione
CID 112724158
1-(3-fluoro-4-methoxyphenyl)piperidin-2-one
CID 142754617
4-(5-chloro-2-methylphenyl)-1,4-diazocan-5-one
CID 117015369
1-(3-chloro-4-methoxyphenyl)pyrrolidin-2-imine
CID 43113865
1-(3-chloro-4-methoxyphenyl)-2-oxoazetidine-3-carboxylic acid
CID 82482397
1-(2-methoxy-5-methylphenyl)-1,5-diazocan-2-one
CID 117014442
2-(3-chloro-4-methoxyphenyl)-1,2,5-thiadiazolidine 1,1-dioxide
CID 117003011
1-(4-chloro-3-methoxyphenyl)-1,3-diazinan-2-one
CID 107623725
1-(3-methoxy-4-propan-2-ylphenyl)pyrrolidin-2-one
CID 146634256
N-(4-chloro-2,5-dimethoxyphenyl)-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 8823558
1-(4-piperazin-1-ylphenyl)pyrrolidin-2-one
CID 82513628

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-methoxyphenyl)-1,4-diazocan-5-one?
The IUPAC name of 4-(3-chloro-4-methoxyphenyl)-1,4-diazocan-5-one (CID 117015374) is 4-(3-chloro-4-methoxyphenyl)-1,4-diazocan-5-one.
What is the SMILES notation for 4-(3-chloro-4-methoxyphenyl)-1,4-diazocan-5-one?
The canonical SMILES for 4-(3-chloro-4-methoxyphenyl)-1,4-diazocan-5-one is COc1ccc(N2CCNCCCC2=O)cc1Cl.
What is the InChIKey of 4-(3-chloro-4-methoxyphenyl)-1,4-diazocan-5-one?
The InChIKey is ZEOLGZSSZBEFDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O2/c1-18-12-5-4-10(9-11(12)14)16-8-7-15-6-2-3-13(16)17/h4-5,9,15H,2-3,6-8H2,1H3.
What are the key properties of 4-(3-chloro-4-methoxyphenyl)-1,4-diazocan-5-one?
4-(3-chloro-4-methoxyphenyl)-1,4-diazocan-5-one has a molecular weight of 268.74 g/mol, XLogP of 2.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-methoxyphenyl)-1,4-diazocan-5-one is sourced from PubChem (CID 117015374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).