2-[4-[(3-bromo-4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-N-(2,6-diethylphenyl)acetamide

C24H31BrFN3O — CID 3819506

IUPAC2-[4-[(3-bromo-4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-N-(2,6-diethylphenyl)acetamide
SMILESCCc1cccc(CC)c1NC(=O)CN1CCCN(Cc2ccc(F)c(Br)c2)CC1
InChIInChI=1S/C24H31BrFN3O/c1-3-19-7-5-8-20(4-2)24(19)27-23(30)17-29-12-6-11-28(13-14-29)16-18-9-10-22(26)21(25)15-18/h5,7-10,15H,3-4,6,11-14,16-17H2,1-2H3,(H,27,30)
InChIKeyATTRGQRWUMMDAG-UHFFFAOYSA-N
MW476.43 g/mol
LogP4.86
Rot. Bonds7

About 2-[4-[(3-bromo-4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-N-(2,6-diethylphenyl)acetamide

2-[4-[(3-bromo-4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-N-(2,6-diethylphenyl)acetamide (PubChem CID 3819506) has the molecular formula C24H31BrFN3O and a molecular weight of 476.43 g/mol. Its IUPAC name is 2-[4-[(3-bromo-4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-N-(2,6-diethylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[(3-bromo-4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-N-(2,6-diethylphenyl)acetamide
PubChem CID3819506
Molecular FormulaC24H31BrFN3O
Molecular Weight476.43 g/mol
Exact Mass475.16
IUPAC Name2-[4-[(3-bromo-4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-N-(2,6-diethylphenyl)acetamide
SMILESCCc1cccc(CC)c1NC(=O)CN1CCCN(Cc2ccc(F)c(Br)c2)CC1
InChIInChI=1S/C24H31BrFN3O/c1-3-19-7-5-8-20(4-2)24(19)27-23(30)17-29-12-6-11-28(13-14-29)16-18-9-10-22(26)21(25)15-18/h5,7-10,15H,3-4,6,11-14,16-17H2,1-2H3,(H,27,30)
InChIKeyATTRGQRWUMMDAG-UHFFFAOYSA-N
XLogP4.86
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.43
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[(3-bromo-4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-N-(2-chlorophenyl)acetamide
CID 74224746
N-(2,6-diethylphenyl)-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]acetamide
CID 9266469
2-[4-[(3-bromo-4-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetic acid
CID 62824857
N-(2,6-diethylphenyl)-2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]acetamide
CID 37404084
N-(2,6-diethylphenyl)-2-[4-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-1,4-diazepan-1-yl]acetamide
CID 3454029
2-[4-[(3-bromo-4-fluorophenyl)methyl]piperazin-1-yl]ethanethioamide
CID 63336214
2-[4-[1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-3-carbonyl]-1,4-diazepan-1-yl]-N-(2,6-diethylphenyl)acetamide
CID 3872641
N-(2,6-diethylphenyl)-2-(4-formylpiperazin-1-yl)acetamide
CID 108995795
2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-(2-ethylphenyl)acetamide
CID 8773116
3-ethyl-2-[(2-piperidin-1-ylacetyl)amino]benzoate
CID 154825525
2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 9126769
methyl 2-[[4-[2-(2,6-diethylanilino)-2-oxoethyl]-1,4-diazepan-1-yl]methyl]-3,5-dimethoxybenzoate
CID 3559788

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-bromo-4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-N-(2,6-diethylphenyl)acetamide?
The IUPAC name of 2-[4-[(3-bromo-4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-N-(2,6-diethylphenyl)acetamide (CID 3819506) is 2-[4-[(3-bromo-4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-N-(2,6-diethylphenyl)acetamide.
What is the SMILES notation for 2-[4-[(3-bromo-4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-N-(2,6-diethylphenyl)acetamide?
The canonical SMILES for 2-[4-[(3-bromo-4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-N-(2,6-diethylphenyl)acetamide is CCc1cccc(CC)c1NC(=O)CN1CCCN(Cc2ccc(F)c(Br)c2)CC1.
What is the InChIKey of 2-[4-[(3-bromo-4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-N-(2,6-diethylphenyl)acetamide?
The InChIKey is ATTRGQRWUMMDAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31BrFN3O/c1-3-19-7-5-8-20(4-2)24(19)27-23(30)17-29-12-6-11-28(13-14-29)16-18-9-10-22(26)21(25)15-18/h5,7-10,15H,3-4,6,11-14,16-17H2,1-2H3,(H,27,30).
What are the key properties of 2-[4-[(3-bromo-4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-N-(2,6-diethylphenyl)acetamide?
2-[4-[(3-bromo-4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-N-(2,6-diethylphenyl)acetamide has a molecular weight of 476.43 g/mol, XLogP of 4.86, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-bromo-4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-N-(2,6-diethylphenyl)acetamide is sourced from PubChem (CID 3819506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).