2-(2,4-dichlorophenoxy)-1-(4-prop-2-enyl-1,4-diazepan-1-yl)ethanone

C16H20Cl2N2O2 — CID 95750016

IUPAC2-(2,4-dichlorophenoxy)-1-(4-prop-2-enyl-1,4-diazepan-1-yl)ethanone
SMILESC=CCN1CCCN(C(=O)COc2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C16H20Cl2N2O2/c1-2-6-19-7-3-8-20(10-9-19)16(21)12-22-15-5-4-13(17)11-14(15)18/h2,4-5,11H,1,3,6-10,12H2
InChIKeyVCIAOYQGWSNADO-UHFFFAOYSA-N
MW343.25 g/mol
LogP3.09
Rot. Bonds5

About 2-(2,4-dichlorophenoxy)-1-(4-prop-2-enyl-1,4-diazepan-1-yl)ethanone

2-(2,4-dichlorophenoxy)-1-(4-prop-2-enyl-1,4-diazepan-1-yl)ethanone (PubChem CID 95750016) has the molecular formula C16H20Cl2N2O2 and a molecular weight of 343.25 g/mol. Its IUPAC name is 2-(2,4-dichlorophenoxy)-1-(4-prop-2-enyl-1,4-diazepan-1-yl)ethanone.

Molecular Properties

Compound Name2-(2,4-dichlorophenoxy)-1-(4-prop-2-enyl-1,4-diazepan-1-yl)ethanone
PubChem CID95750016
Molecular FormulaC16H20Cl2N2O2
Molecular Weight343.25 g/mol
Exact Mass342.09
IUPAC Name2-(2,4-dichlorophenoxy)-1-(4-prop-2-enyl-1,4-diazepan-1-yl)ethanone
SMILESC=CCN1CCCN(C(=O)COc2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C16H20Cl2N2O2/c1-2-6-19-7-3-8-20(10-9-19)16(21)12-22-15-5-4-13(17)11-14(15)18/h2,4-5,11H,1,3,6-10,12H2
InChIKeyVCIAOYQGWSNADO-UHFFFAOYSA-N
XLogP3.09
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.25
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2,4-dichlorophenoxy)-1-[4-[2-(2,4-dichlorophenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
CID 1232742
4-(2,4-dichlorophenoxy)-1-(4-prop-2-enylpiperazin-1-yl)butan-1-one
CID 17147320
1-(4-benzylpiperazin-1-yl)-2-(2,4-dichlorophenoxy)ethanone
CID 1187384
2-(2,4-dichlorophenoxy)-1-[4-(3-methylbutyl)piperazin-1-yl]ethanone
CID 113075010
1-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]-3-sulfanylpropan-1-one
CID 71819731
2-(4-methylphenoxy)-1-(4-prop-2-enyl-1,4-diazepan-1-yl)ethanone
CID 95749781
2-(3,4-dimethylphenoxy)-1-(4-prop-2-enyl-1,4-diazepan-1-yl)ethanone
CID 95749765
1-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]-2,2,2-trifluoroethanone
CID 108533425
1-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]-3-methylbutan-1-one
CID 110817700
1-[5-[2-(2,4-dichlorophenoxy)acetyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]but-3-en-1-one
CID 170069657
2-[2-(azetidin-1-yl)-2-oxoethoxy]-5-chlorobenzoic acid
CID 61379377
2-(2,4-dichlorophenoxy)-1-[4-[4-(dimethylamino)benzoyl]-1,4-diazepan-1-yl]ethanone
CID 108546866

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenoxy)-1-(4-prop-2-enyl-1,4-diazepan-1-yl)ethanone?
The IUPAC name of 2-(2,4-dichlorophenoxy)-1-(4-prop-2-enyl-1,4-diazepan-1-yl)ethanone (CID 95750016) is 2-(2,4-dichlorophenoxy)-1-(4-prop-2-enyl-1,4-diazepan-1-yl)ethanone.
What is the SMILES notation for 2-(2,4-dichlorophenoxy)-1-(4-prop-2-enyl-1,4-diazepan-1-yl)ethanone?
The canonical SMILES for 2-(2,4-dichlorophenoxy)-1-(4-prop-2-enyl-1,4-diazepan-1-yl)ethanone is C=CCN1CCCN(C(=O)COc2ccc(Cl)cc2Cl)CC1.
What is the InChIKey of 2-(2,4-dichlorophenoxy)-1-(4-prop-2-enyl-1,4-diazepan-1-yl)ethanone?
The InChIKey is VCIAOYQGWSNADO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20Cl2N2O2/c1-2-6-19-7-3-8-20(10-9-19)16(21)12-22-15-5-4-13(17)11-14(15)18/h2,4-5,11H,1,3,6-10,12H2.
What are the key properties of 2-(2,4-dichlorophenoxy)-1-(4-prop-2-enyl-1,4-diazepan-1-yl)ethanone?
2-(2,4-dichlorophenoxy)-1-(4-prop-2-enyl-1,4-diazepan-1-yl)ethanone has a molecular weight of 343.25 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenoxy)-1-(4-prop-2-enyl-1,4-diazepan-1-yl)ethanone is sourced from PubChem (CID 95750016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).