2-(2,6-dichlorophenyl)-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]ethanone

C20H22Cl2N2O2 — CID 55917762

IUPAC2-(2,6-dichlorophenyl)-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]ethanone
SMILESCOc1ccc(N2CCCN(C(=O)Cc3c(Cl)cccc3Cl)CC2)cc1
InChIInChI=1S/C20H22Cl2N2O2/c1-26-16-8-6-15(7-9-16)23-10-3-11-24(13-12-23)20(25)14-17-18(21)4-2-5-19(17)22/h2,4-9H,3,10-14H2,1H3
InChIKeyBHMNGPNHJWDZQG-UHFFFAOYSA-N
MW393.31 g/mol
LogP4.28
Rot. Bonds4

About 2-(2,6-dichlorophenyl)-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]ethanone

2-(2,6-dichlorophenyl)-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 55917762) has the molecular formula C20H22Cl2N2O2 and a molecular weight of 393.31 g/mol. Its IUPAC name is 2-(2,6-dichlorophenyl)-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,6-dichlorophenyl)-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]ethanone
PubChem CID55917762
Molecular FormulaC20H22Cl2N2O2
Molecular Weight393.31 g/mol
Exact Mass392.11
IUPAC Name2-(2,6-dichlorophenyl)-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]ethanone
SMILESCOc1ccc(N2CCCN(C(=O)Cc3c(Cl)cccc3Cl)CC2)cc1
InChIInChI=1S/C20H22Cl2N2O2/c1-26-16-8-6-15(7-9-16)23-10-3-11-24(13-12-23)20(25)14-17-18(21)4-2-5-19(17)22/h2,4-9H,3,10-14H2,1H3
InChIKeyBHMNGPNHJWDZQG-UHFFFAOYSA-N
XLogP4.28
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.31
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-(4-methoxyphenyl)-1-[4-(4-piperidin-1-ylphenyl)piperazin-1-yl]ethanone
CID 113078995
1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]propan-1-one
CID 58748767
3-(2-chlorophenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 78775420
2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 46807626
2-(2-chlorophenoxy)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 2677305
1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-3,3-diphenylpropan-1-one
CID 55919041
1-[4-[4-[2-(2-chloro-4,6-dimethoxyphenyl)acetyl]piperazin-1-yl]phenyl]-3-(4-methoxyphenyl)propan-2-one
CID 159831282
2-chloro-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone;hydrochloride
CID 43810420
2-(2-methoxyphenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 6466814
2-methoxy-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 60637810
2-benzhydryloxy-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]ethanone
CID 55918533
4-[4-[2-(2,6-dichlorophenyl)acetyl]piperazin-1-yl]-N-(3-pyrrolidin-1-ylphenyl)benzamide
CID 25126504

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dichlorophenyl)-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-(2,6-dichlorophenyl)-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]ethanone (CID 55917762) is 2-(2,6-dichlorophenyl)-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-(2,6-dichlorophenyl)-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-(2,6-dichlorophenyl)-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]ethanone is COc1ccc(N2CCCN(C(=O)Cc3c(Cl)cccc3Cl)CC2)cc1.
What is the InChIKey of 2-(2,6-dichlorophenyl)-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is BHMNGPNHJWDZQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2N2O2/c1-26-16-8-6-15(7-9-16)23-10-3-11-24(13-12-23)20(25)14-17-18(21)4-2-5-19(17)22/h2,4-9H,3,10-14H2,1H3.
What are the key properties of 2-(2,6-dichlorophenyl)-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]ethanone?
2-(2,6-dichlorophenyl)-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 393.31 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dichlorophenyl)-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 55917762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).