2-(4-bromophenoxy)-1-(4-methyl-1,4-diazepan-1-yl)ethanone

C14H19BrN2O2 — CID 6467438

IUPAC2-(4-bromophenoxy)-1-(4-methyl-1,4-diazepan-1-yl)ethanone
SMILESCN1CCCN(C(=O)COc2ccc(Br)cc2)CC1
InChIInChI=1S/C14H19BrN2O2/c1-16-7-2-8-17(10-9-16)14(18)11-19-13-5-3-12(15)4-6-13/h3-6H,2,7-11H2,1H3
InChIKeyVXGMWWRNGVTJTN-UHFFFAOYSA-N
MW327.22 g/mol
LogP1.99
Rot. Bonds3

About 2-(4-bromophenoxy)-1-(4-methyl-1,4-diazepan-1-yl)ethanone

2-(4-bromophenoxy)-1-(4-methyl-1,4-diazepan-1-yl)ethanone (PubChem CID 6467438) has the molecular formula C14H19BrN2O2 and a molecular weight of 327.22 g/mol. Its IUPAC name is 2-(4-bromophenoxy)-1-(4-methyl-1,4-diazepan-1-yl)ethanone.

Molecular Properties

Compound Name2-(4-bromophenoxy)-1-(4-methyl-1,4-diazepan-1-yl)ethanone
PubChem CID6467438
Molecular FormulaC14H19BrN2O2
Molecular Weight327.22 g/mol
Exact Mass326.06
IUPAC Name2-(4-bromophenoxy)-1-(4-methyl-1,4-diazepan-1-yl)ethanone
SMILESCN1CCCN(C(=O)COc2ccc(Br)cc2)CC1
InChIInChI=1S/C14H19BrN2O2/c1-16-7-2-8-17(10-9-16)14(18)11-19-13-5-3-12(15)4-6-13/h3-6H,2,7-11H2,1H3
InChIKeyVXGMWWRNGVTJTN-UHFFFAOYSA-N
XLogP1.99
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-bromophenoxy)-N-[2-(1-pyrrolidinyl)ethyl]acetamide
CID 23723164
2-(4-Bromophenoxy)-1-morpholin-4-ylethanone
CID 674921
2-(Morpholin-4-yl)-2-oxoethyl (4-bromophenoxy)acetate
CID 1505704
1-(4-Methyl-1,4-diazepan-1-yl)-2-phenoxyethanone
CID 17148763
2-(4-bromophenoxy)-N,N-diethylethanamine
CID 423953
2-(4-Bromophenoxy)-1-(4-cyclopentylpiperazin-1-yl)ethanone
CID 1357308
1-(4-Acetylpiperazin-1-yl)-2-(4-bromophenoxy)ethanone
CID 2403087
4-(2-Phenoxyethyl)-1-propyl-1,4-diazepan-5-one
CID 24761300
1-Methyl-4-(2-phenoxyethyl)-1,4-diazepan-5-one
CID 24761302
2-(4-bromophenoxy)-N,N-dimethylacetamide
CID 879442
2-(4-bromophenoxy)-N,N-bis(2-hydroxyethyl)acetamide
CID 773820
2-(4-bromophenoxy)-N-cyclopropylacetamide
CID 2631886

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenoxy)-1-(4-methyl-1,4-diazepan-1-yl)ethanone?
The IUPAC name of 2-(4-bromophenoxy)-1-(4-methyl-1,4-diazepan-1-yl)ethanone (CID 6467438) is 2-(4-bromophenoxy)-1-(4-methyl-1,4-diazepan-1-yl)ethanone.
What is the SMILES notation for 2-(4-bromophenoxy)-1-(4-methyl-1,4-diazepan-1-yl)ethanone?
The canonical SMILES for 2-(4-bromophenoxy)-1-(4-methyl-1,4-diazepan-1-yl)ethanone is CN1CCCN(C(=O)COc2ccc(Br)cc2)CC1.
What is the InChIKey of 2-(4-bromophenoxy)-1-(4-methyl-1,4-diazepan-1-yl)ethanone?
The InChIKey is VXGMWWRNGVTJTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O2/c1-16-7-2-8-17(10-9-16)14(18)11-19-13-5-3-12(15)4-6-13/h3-6H,2,7-11H2,1H3.
What are the key properties of 2-(4-bromophenoxy)-1-(4-methyl-1,4-diazepan-1-yl)ethanone?
2-(4-bromophenoxy)-1-(4-methyl-1,4-diazepan-1-yl)ethanone has a molecular weight of 327.22 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenoxy)-1-(4-methyl-1,4-diazepan-1-yl)ethanone is sourced from PubChem (CID 6467438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).