4-[[5-bromo-2-[1-(methylamino)-1-oxopropan-2-yl]oxyphenyl]methyl]-N-methylpiperazine-1-carboxamide

C17H25BrN4O3 — CID 167819319

IUPAC4-[[5-bromo-2-[1-(methylamino)-1-oxopropan-2-yl]oxyphenyl]methyl]-N-methylpiperazine-1-carboxamide
SMILESCNC(=O)C(C)Oc1ccc(Br)cc1CN1CCN(C(=O)NC)CC1
InChIInChI=1S/C17H25BrN4O3/c1-12(16(23)19-2)25-15-5-4-14(18)10-13(15)11-21-6-8-22(9-7-21)17(24)20-3/h4-5,10,12H,6-9,11H2,1-3H3,(H,19,23)(H,20,24)
InChIKeyATOFKZDVZWTEII-UHFFFAOYSA-N
MW413.32 g/mol
LogP1.42
Rot. Bonds5

About 4-[[5-bromo-2-[1-(methylamino)-1-oxopropan-2-yl]oxyphenyl]methyl]-N-methylpiperazine-1-carboxamide

4-[[5-bromo-2-[1-(methylamino)-1-oxopropan-2-yl]oxyphenyl]methyl]-N-methylpiperazine-1-carboxamide (PubChem CID 167819319) has the molecular formula C17H25BrN4O3 and a molecular weight of 413.32 g/mol. Its IUPAC name is 4-[[5-bromo-2-[1-(methylamino)-1-oxopropan-2-yl]oxyphenyl]methyl]-N-methylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[[5-bromo-2-[1-(methylamino)-1-oxopropan-2-yl]oxyphenyl]methyl]-N-methylpiperazine-1-carboxamide
PubChem CID167819319
Molecular FormulaC17H25BrN4O3
Molecular Weight413.32 g/mol
Exact Mass412.11
IUPAC Name4-[[5-bromo-2-[1-(methylamino)-1-oxopropan-2-yl]oxyphenyl]methyl]-N-methylpiperazine-1-carboxamide
SMILESCNC(=O)C(C)Oc1ccc(Br)cc1CN1CCN(C(=O)NC)CC1
InChIInChI=1S/C17H25BrN4O3/c1-12(16(23)19-2)25-15-5-4-14(18)10-13(15)11-21-6-8-22(9-7-21)17(24)20-3/h4-5,10,12H,6-9,11H2,1-3H3,(H,19,23)(H,20,24)
InChIKeyATOFKZDVZWTEII-UHFFFAOYSA-N
XLogP1.42
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.32
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(2-aminopropyl)-4-bromophenoxy]-N-methylpropanamide
CID 54929525
2-[4-bromo-2-[1-(ethylamino)ethyl]phenoxy]-N-methylpropanamide
CID 62392989
2-[4-bromo-2-(ethylaminomethyl)phenoxy]-N-(methylcarbamoyl)propanamide
CID 43277501
ethyl 4-[(5-bromo-2-methoxyphenyl)methyl]piperazine-1-carboxylate
CID 2846055
(2S)-2-(4-bromo-2-formylphenoxy)-N-methylpropanamide
CID 28834154
1-[4-[(5-bromo-2-hydroxyphenyl)methyl]piperazin-1-yl]ethanone
CID 82974119
2-[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]propanoic acid
CID 62311881
[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 1131754
2-[4-bromo-2-(hydroxymethyl)phenoxy]-N-(2-methoxyethyl)propanamide
CID 43088984
1-[(5-bromo-2-methoxyphenyl)methyl]-4-[(2-methoxyphenyl)methyl]piperazine
CID 1360129
2-[2-(2-aminoethyl)-4-bromophenoxy]-N-butan-2-ylpropanamide
CID 60905305
1-[(5-bromo-2-methoxyphenyl)methyl]-4-[(2-fluorophenyl)methyl]piperazine;oxalic acid
CID 2879260

Frequently Asked Questions

What is the IUPAC name of 4-[[5-bromo-2-[1-(methylamino)-1-oxopropan-2-yl]oxyphenyl]methyl]-N-methylpiperazine-1-carboxamide?
The IUPAC name of 4-[[5-bromo-2-[1-(methylamino)-1-oxopropan-2-yl]oxyphenyl]methyl]-N-methylpiperazine-1-carboxamide (CID 167819319) is 4-[[5-bromo-2-[1-(methylamino)-1-oxopropan-2-yl]oxyphenyl]methyl]-N-methylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[[5-bromo-2-[1-(methylamino)-1-oxopropan-2-yl]oxyphenyl]methyl]-N-methylpiperazine-1-carboxamide?
The canonical SMILES for 4-[[5-bromo-2-[1-(methylamino)-1-oxopropan-2-yl]oxyphenyl]methyl]-N-methylpiperazine-1-carboxamide is CNC(=O)C(C)Oc1ccc(Br)cc1CN1CCN(C(=O)NC)CC1.
What is the InChIKey of 4-[[5-bromo-2-[1-(methylamino)-1-oxopropan-2-yl]oxyphenyl]methyl]-N-methylpiperazine-1-carboxamide?
The InChIKey is ATOFKZDVZWTEII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrN4O3/c1-12(16(23)19-2)25-15-5-4-14(18)10-13(15)11-21-6-8-22(9-7-21)17(24)20-3/h4-5,10,12H,6-9,11H2,1-3H3,(H,19,23)(H,20,24).
What are the key properties of 4-[[5-bromo-2-[1-(methylamino)-1-oxopropan-2-yl]oxyphenyl]methyl]-N-methylpiperazine-1-carboxamide?
4-[[5-bromo-2-[1-(methylamino)-1-oxopropan-2-yl]oxyphenyl]methyl]-N-methylpiperazine-1-carboxamide has a molecular weight of 413.32 g/mol, XLogP of 1.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-bromo-2-[1-(methylamino)-1-oxopropan-2-yl]oxyphenyl]methyl]-N-methylpiperazine-1-carboxamide is sourced from PubChem (CID 167819319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).