(2-bromo-3-methylphenyl)-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]methanone

C16H23BrN2O2 — CID 103853554

IUPAC(2-bromo-3-methylphenyl)-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]methanone
SMILESCOCCN1CCCN(C(=O)c2cccc(C)c2Br)CC1
InChIInChI=1S/C16H23BrN2O2/c1-13-5-3-6-14(15(13)17)16(20)19-8-4-7-18(9-10-19)11-12-21-2/h3,5-6H,4,7-12H2,1-2H3
InChIKeyAFWAKVTZTXAFLS-UHFFFAOYSA-N
MW355.28 g/mol
LogP2.55
Rot. Bonds4

About (2-bromo-3-methylphenyl)-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]methanone

(2-bromo-3-methylphenyl)-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]methanone (PubChem CID 103853554) has the molecular formula C16H23BrN2O2 and a molecular weight of 355.28 g/mol. Its IUPAC name is (2-bromo-3-methylphenyl)-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(2-bromo-3-methylphenyl)-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]methanone
PubChem CID103853554
Molecular FormulaC16H23BrN2O2
Molecular Weight355.28 g/mol
Exact Mass354.09
IUPAC Name(2-bromo-3-methylphenyl)-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]methanone
SMILESCOCCN1CCCN(C(=O)c2cccc(C)c2Br)CC1
InChIInChI=1S/C16H23BrN2O2/c1-13-5-3-6-14(15(13)17)16(20)19-8-4-7-18(9-10-19)11-12-21-2/h3,5-6H,4,7-12H2,1-2H3
InChIKeyAFWAKVTZTXAFLS-UHFFFAOYSA-N
XLogP2.55
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.28
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

aziridin-1-yl-(2-bromo-3-methylphenyl)methanone
CID 131089589
azepan-1-yl-(2-bromo-3-methylphenyl)methanone
CID 103852629
(6-bromo-2-pyridinyl)-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]methanone
CID 103916899
(2-bromo-3-methylphenyl)-[3-(methoxymethyl)piperidin-1-yl]methanone
CID 113339182
(2,6-dichloro-3-pyridinyl)-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]methanone
CID 106993356
(2-bromo-3-methylphenyl)-(4,4-diethylpiperidin-1-yl)methanone
CID 107982520
[4-(3-aminopropyl)-1,4-diazepan-1-yl]-(2-hydroxy-3-methylphenyl)methanone
CID 43251398
N-(2,6-dimethylphenyl)-4-(2-methoxyethyl)piperazine-1-carboxamide
CID 113104947
(2-bromo-3-methylphenyl)-(4,4-dimethylpiperidin-1-yl)methanone
CID 103853932
[4-(2-bromoethyl)piperazin-1-yl]-(2-methylphenyl)methanone
CID 80660248
(2S)-2-amino-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-2-phenylethanone
CID 104897534
(2-bromo-3-methylphenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 113339336

Frequently Asked Questions

What is the IUPAC name of (2-bromo-3-methylphenyl)-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (2-bromo-3-methylphenyl)-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]methanone (CID 103853554) is (2-bromo-3-methylphenyl)-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (2-bromo-3-methylphenyl)-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (2-bromo-3-methylphenyl)-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]methanone is COCCN1CCCN(C(=O)c2cccc(C)c2Br)CC1.
What is the InChIKey of (2-bromo-3-methylphenyl)-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is AFWAKVTZTXAFLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O2/c1-13-5-3-6-14(15(13)17)16(20)19-8-4-7-18(9-10-19)11-12-21-2/h3,5-6H,4,7-12H2,1-2H3.
What are the key properties of (2-bromo-3-methylphenyl)-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]methanone?
(2-bromo-3-methylphenyl)-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 355.28 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-3-methylphenyl)-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 103853554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).