4-[5-bromo-2-[1-(ethylamino)ethyl]phenyl]-1-methyl-1,4-diazepan-2-one

C16H24BrN3O — CID 102889329

IUPAC4-[5-bromo-2-[1-(ethylamino)ethyl]phenyl]-1-methyl-1,4-diazepan-2-one
SMILESCCNC(C)c1ccc(Br)cc1N1CCCN(C)C(=O)C1
InChIInChI=1S/C16H24BrN3O/c1-4-18-12(2)14-7-6-13(17)10-15(14)20-9-5-8-19(3)16(21)11-20/h6-7,10,12,18H,4-5,8-9,11H2,1-3H3
InChIKeyKOTRXEUABNHFKP-UHFFFAOYSA-N
MW354.29 g/mol
LogP2.79
Rot. Bonds4

About 4-[5-bromo-2-[1-(ethylamino)ethyl]phenyl]-1-methyl-1,4-diazepan-2-one

4-[5-bromo-2-[1-(ethylamino)ethyl]phenyl]-1-methyl-1,4-diazepan-2-one (PubChem CID 102889329) has the molecular formula C16H24BrN3O and a molecular weight of 354.29 g/mol. Its IUPAC name is 4-[5-bromo-2-[1-(ethylamino)ethyl]phenyl]-1-methyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[5-bromo-2-[1-(ethylamino)ethyl]phenyl]-1-methyl-1,4-diazepan-2-one
PubChem CID102889329
Molecular FormulaC16H24BrN3O
Molecular Weight354.29 g/mol
Exact Mass353.11
IUPAC Name4-[5-bromo-2-[1-(ethylamino)ethyl]phenyl]-1-methyl-1,4-diazepan-2-one
SMILESCCNC(C)c1ccc(Br)cc1N1CCCN(C)C(=O)C1
InChIInChI=1S/C16H24BrN3O/c1-4-18-12(2)14-7-6-13(17)10-15(14)20-9-5-8-19(3)16(21)11-20/h6-7,10,12,18H,4-5,8-9,11H2,1-3H3
InChIKeyKOTRXEUABNHFKP-UHFFFAOYSA-N
XLogP2.79
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.29
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[5-bromo-2-[1-(ethylamino)ethyl]phenyl]-1-methyl-1,4-diazepan-2-one?
The IUPAC name of 4-[5-bromo-2-[1-(ethylamino)ethyl]phenyl]-1-methyl-1,4-diazepan-2-one (CID 102889329) is 4-[5-bromo-2-[1-(ethylamino)ethyl]phenyl]-1-methyl-1,4-diazepan-2-one.
What is the SMILES notation for 4-[5-bromo-2-[1-(ethylamino)ethyl]phenyl]-1-methyl-1,4-diazepan-2-one?
The canonical SMILES for 4-[5-bromo-2-[1-(ethylamino)ethyl]phenyl]-1-methyl-1,4-diazepan-2-one is CCNC(C)c1ccc(Br)cc1N1CCCN(C)C(=O)C1.
What is the InChIKey of 4-[5-bromo-2-[1-(ethylamino)ethyl]phenyl]-1-methyl-1,4-diazepan-2-one?
The InChIKey is KOTRXEUABNHFKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrN3O/c1-4-18-12(2)14-7-6-13(17)10-15(14)20-9-5-8-19(3)16(21)11-20/h6-7,10,12,18H,4-5,8-9,11H2,1-3H3.
What are the key properties of 4-[5-bromo-2-[1-(ethylamino)ethyl]phenyl]-1-methyl-1,4-diazepan-2-one?
4-[5-bromo-2-[1-(ethylamino)ethyl]phenyl]-1-methyl-1,4-diazepan-2-one has a molecular weight of 354.29 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-bromo-2-[1-(ethylamino)ethyl]phenyl]-1-methyl-1,4-diazepan-2-one is sourced from PubChem (CID 102889329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).