1-[4-[1-(4-bromophenyl)ethyl]-1,4-diazepan-1-yl]ethanone

C15H21BrN2O — CID 56788574

IUPAC1-[4-[1-(4-bromophenyl)ethyl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(C(C)c2ccc(Br)cc2)CC1
InChIInChI=1S/C15H21BrN2O/c1-12(14-4-6-15(16)7-5-14)17-8-3-9-18(11-10-17)13(2)19/h4-7,12H,3,8-11H2,1-2H3
InChIKeyAWVSHMOTLYFWKU-UHFFFAOYSA-N
MW325.25 g/mol
LogP3.06
Rot. Bonds2

About 1-[4-[1-(4-bromophenyl)ethyl]-1,4-diazepan-1-yl]ethanone

1-[4-[1-(4-bromophenyl)ethyl]-1,4-diazepan-1-yl]ethanone (PubChem CID 56788574) has the molecular formula C15H21BrN2O and a molecular weight of 325.25 g/mol. Its IUPAC name is 1-[4-[1-(4-bromophenyl)ethyl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[1-(4-bromophenyl)ethyl]-1,4-diazepan-1-yl]ethanone
PubChem CID56788574
Molecular FormulaC15H21BrN2O
Molecular Weight325.25 g/mol
Exact Mass324.08
IUPAC Name1-[4-[1-(4-bromophenyl)ethyl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(C(C)c2ccc(Br)cc2)CC1
InChIInChI=1S/C15H21BrN2O/c1-12(14-4-6-15(16)7-5-14)17-8-3-9-18(11-10-17)13(2)19/h4-7,12H,3,8-11H2,1-2H3
InChIKeyAWVSHMOTLYFWKU-UHFFFAOYSA-N
XLogP3.06
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.25
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(4-bromophenyl)ethyl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-[1-(4-bromophenyl)ethyl]-1,4-diazepan-1-yl]ethanone (CID 56788574) is 1-[4-[1-(4-bromophenyl)ethyl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-[1-(4-bromophenyl)ethyl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-[1-(4-bromophenyl)ethyl]-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCCN(C(C)c2ccc(Br)cc2)CC1.
What is the InChIKey of 1-[4-[1-(4-bromophenyl)ethyl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is AWVSHMOTLYFWKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O/c1-12(14-4-6-15(16)7-5-14)17-8-3-9-18(11-10-17)13(2)19/h4-7,12H,3,8-11H2,1-2H3.
What are the key properties of 1-[4-[1-(4-bromophenyl)ethyl]-1,4-diazepan-1-yl]ethanone?
1-[4-[1-(4-bromophenyl)ethyl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 325.25 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(4-bromophenyl)ethyl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 56788574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).