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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Related Compounds

1-[4-bromo-2-(1,4-thiazepan-4-yl)phenyl]-N-ethylethanamine
CID 82971896
1-[4-[5-bromo-2-[1-(ethylamino)ethyl]phenyl]piperazin-1-yl]ethanone
CID 82956361
1-[4-bromo-2-(3-ethylpiperidin-1-yl)phenyl]-N-ethylethanamine
CID 82972044
4-[2-bromo-4-[1-(ethylamino)ethyl]phenyl]-1-methylpiperazin-2-one
CID 64693647
1-[4-bromo-2-(3,4-dimethylpyrrolidin-1-yl)phenyl]-N-ethylethanamine
CID 82968326
1-[4-bromo-2-(3,4-dimethylpiperazin-1-yl)phenyl]-N-ethylethanamine
CID 82968312
4-[2-[1-(ethylamino)ethyl]-4-fluorophenyl]-1-methylpiperazin-2-one
CID 64693858
4-(2-acetyl-5-bromophenyl)-1-methyl-1,4-diazepan-2-one
CID 102889264
1-[5-bromo-2-(4-methylpiperazin-1-yl)phenyl]-N-ethylethanamine
CID 82972475
4-[2-bromo-4-[(1S)-1-hydroxyethyl]phenyl]-1-methyl-1,4-diazepan-2-one
CID 102889507
1-[5-bromo-2-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N-ethylethanamine
CID 82971422
4-[(1R)-1-hydroxyethyl]-3-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzonitrile
CID 102889533

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).