2-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(1,4-diazepan-1-yl)acetamide

C14H20BrN3O3 — CID 61006005

IUPAC2-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(1,4-diazepan-1-yl)acetamide
SMILESCOc1cc(C(C(N)=O)N2CCCNCC2)cc(Br)c1O
InChIInChI=1S/C14H20BrN3O3/c1-21-11-8-9(7-10(15)13(11)19)12(14(16)20)18-5-2-3-17-4-6-18/h7-8,12,17,19H,2-6H2,1H3,(H2,16,20)
InChIKeyYNMOJUXWBDJBRG-UHFFFAOYSA-N
MW358.24 g/mol
LogP0.99
Rot. Bonds4

About 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(1,4-diazepan-1-yl)acetamide

2-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(1,4-diazepan-1-yl)acetamide (PubChem CID 61006005) has the molecular formula C14H20BrN3O3 and a molecular weight of 358.24 g/mol. Its IUPAC name is 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(1,4-diazepan-1-yl)acetamide.

Molecular Properties

Compound Name2-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(1,4-diazepan-1-yl)acetamide
PubChem CID61006005
Molecular FormulaC14H20BrN3O3
Molecular Weight358.24 g/mol
Exact Mass357.07
IUPAC Name2-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(1,4-diazepan-1-yl)acetamide
SMILESCOc1cc(C(C(N)=O)N2CCCNCC2)cc(Br)c1O
InChIInChI=1S/C14H20BrN3O3/c1-21-11-8-9(7-10(15)13(11)19)12(14(16)20)18-5-2-3-17-4-6-18/h7-8,12,17,19H,2-6H2,1H3,(H2,16,20)
InChIKeyYNMOJUXWBDJBRG-UHFFFAOYSA-N
XLogP0.99
TPSA87.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.24
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3,5-dimethoxyphenyl)-2-piperazin-1-ylacetamide
CID 60995776
2-(3-chloro-4-methoxyphenyl)-2-(1,4-diazepan-1-yl)acetamide
CID 65026244
2-bromo-6-methoxy-4-[(1S)-1-piperazin-1-ylpropyl]phenol
CID 171278504
2-bromo-4-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-6-methoxyphenol;dihydrochloride
CID 171278511
2-(4-methoxyphenyl)-2-piperazin-1-ylacetamide
CID 54891952
2-(5-bromothiophen-3-yl)-2-(1,4-diazepan-1-yl)acetamide
CID 112739748
(3R)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306856
2-bromo-6-methoxy-4-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
CID 171291164
2-bromo-6-methoxy-4-[(1R)-1-piperazin-1-ylhexyl]phenol;dihydrochloride
CID 171307896
4-(2-amino-1-pyrrolidin-1-ylethyl)-2-bromo-6-methoxyphenol
CID 16792754
methyl 2-(3-bromo-4-fluorophenyl)-2-(1,4-diazepan-1-yl)acetate
CID 60994255
2-(1,4-diazepan-1-yl)-2-(1-methylpyrazol-4-yl)acetamide
CID 54892267

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(1,4-diazepan-1-yl)acetamide?
The IUPAC name of 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(1,4-diazepan-1-yl)acetamide (CID 61006005) is 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(1,4-diazepan-1-yl)acetamide.
What is the SMILES notation for 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(1,4-diazepan-1-yl)acetamide?
The canonical SMILES for 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(1,4-diazepan-1-yl)acetamide is COc1cc(C(C(N)=O)N2CCCNCC2)cc(Br)c1O.
What is the InChIKey of 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(1,4-diazepan-1-yl)acetamide?
The InChIKey is YNMOJUXWBDJBRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3O3/c1-21-11-8-9(7-10(15)13(11)19)12(14(16)20)18-5-2-3-17-4-6-18/h7-8,12,17,19H,2-6H2,1H3,(H2,16,20).
What are the key properties of 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(1,4-diazepan-1-yl)acetamide?
2-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(1,4-diazepan-1-yl)acetamide has a molecular weight of 358.24 g/mol, XLogP of 0.99, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(1,4-diazepan-1-yl)acetamide is sourced from PubChem (CID 61006005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).