3-(4-bromophenoxy)-N-[4-[1-(quinoxaline-6-carbonyl)piperidin-4-yl]phenyl]propanamide

C29H27BrN4O3 — CID 171685145

IUPAC3-(4-bromophenoxy)-N-[4-[1-(quinoxaline-6-carbonyl)piperidin-4-yl]phenyl]propanamide
SMILESO=C(CCOc1ccc(Br)cc1)Nc1ccc(C2CCN(C(=O)c3ccc4nccnc4c3)CC2)cc1
InChIInChI=1S/C29H27BrN4O3/c30-23-4-8-25(9-5-23)37-18-13-28(35)33-24-6-1-20(2-7-24)21-11-16-34(17-12-21)29(36)22-3-10-26-27(19-22)32-15-14-31-26/h1-10,14-15,19,21H,11-13,16-18H2,(H,33,35)
InChIKeyHDIWSILBSUSXEU-UHFFFAOYSA-N
MW559.46 g/mol
LogP5.82
Rot. Bonds7

About 3-(4-bromophenoxy)-N-[4-[1-(quinoxaline-6-carbonyl)piperidin-4-yl]phenyl]propanamide

3-(4-bromophenoxy)-N-[4-[1-(quinoxaline-6-carbonyl)piperidin-4-yl]phenyl]propanamide (PubChem CID 171685145) has the molecular formula C29H27BrN4O3 and a molecular weight of 559.46 g/mol. Its IUPAC name is 3-(4-bromophenoxy)-N-[4-[1-(quinoxaline-6-carbonyl)piperidin-4-yl]phenyl]propanamide.

Molecular Properties

Compound Name3-(4-bromophenoxy)-N-[4-[1-(quinoxaline-6-carbonyl)piperidin-4-yl]phenyl]propanamide
PubChem CID171685145
Molecular FormulaC29H27BrN4O3
Molecular Weight559.46 g/mol
Exact Mass558.13
IUPAC Name3-(4-bromophenoxy)-N-[4-[1-(quinoxaline-6-carbonyl)piperidin-4-yl]phenyl]propanamide
SMILESO=C(CCOc1ccc(Br)cc1)Nc1ccc(C2CCN(C(=O)c3ccc4nccnc4c3)CC2)cc1
InChIInChI=1S/C29H27BrN4O3/c30-23-4-8-25(9-5-23)37-18-13-28(35)33-24-6-1-20(2-7-24)21-11-16-34(17-12-21)29(36)22-3-10-26-27(19-22)32-15-14-31-26/h1-10,14-15,19,21H,11-13,16-18H2,(H,33,35)
InChIKeyHDIWSILBSUSXEU-UHFFFAOYSA-N
XLogP5.82
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.46
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-methylphenoxy)-N-[4-[1-[6-(trifluoromethyl)pyridine-3-carbonyl]piperidin-4-yl]phenyl]propanamide
CID 171681569
5-bromo-2-methyl-3-nitro-N-[4-[1-(quinoxaline-6-carbonyl)piperidin-4-yl]phenyl]benzamide
CID 171681316
N-[4-[1-(quinoxaline-6-carbonyl)piperidin-4-yl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 171683860
2-(4-bromophenoxy)-N-[4-(4-methylpiperidine-1-carbonyl)phenyl]acetamide
CID 17179624
N-(4-fluorophenyl)-2-[4-(quinoxaline-6-carbonyl)piperazin-1-yl]acetamide
CID 9022059
3-(4-fluorophenoxy)-N-[4-[1-(1-phenylpiperidine-4-carbonyl)piperidin-4-yl]phenyl]propanamide
CID 171685573
3-(4-chlorophenoxy)-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]propanamide
CID 108741133
(3-bromopyrrolidin-1-yl)-quinoxalin-6-ylmethanone
CID 80677717
methyl N-[3-[4-[4-[3-(2-fluorophenyl)propanoylamino]phenyl]piperidine-1-carbonyl]phenyl]carbamate
CID 171685110
3-piperidin-1-yl-N-[4-[1-[3-(trifluoromethyl)-2H-indazole-5-carbonyl]piperidin-4-yl]phenyl]propanamide
CID 171681907
[3-[4-(4-bromophenyl)piperidine-1-carbonyl]phenyl]boronic acid
CID 166406859
quinoxalin-6-yl-[4-(trifluoromethoxy)piperidin-1-yl]methanone
CID 157013388

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenoxy)-N-[4-[1-(quinoxaline-6-carbonyl)piperidin-4-yl]phenyl]propanamide?
The IUPAC name of 3-(4-bromophenoxy)-N-[4-[1-(quinoxaline-6-carbonyl)piperidin-4-yl]phenyl]propanamide (CID 171685145) is 3-(4-bromophenoxy)-N-[4-[1-(quinoxaline-6-carbonyl)piperidin-4-yl]phenyl]propanamide.
What is the SMILES notation for 3-(4-bromophenoxy)-N-[4-[1-(quinoxaline-6-carbonyl)piperidin-4-yl]phenyl]propanamide?
The canonical SMILES for 3-(4-bromophenoxy)-N-[4-[1-(quinoxaline-6-carbonyl)piperidin-4-yl]phenyl]propanamide is O=C(CCOc1ccc(Br)cc1)Nc1ccc(C2CCN(C(=O)c3ccc4nccnc4c3)CC2)cc1.
What is the InChIKey of 3-(4-bromophenoxy)-N-[4-[1-(quinoxaline-6-carbonyl)piperidin-4-yl]phenyl]propanamide?
The InChIKey is HDIWSILBSUSXEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27BrN4O3/c30-23-4-8-25(9-5-23)37-18-13-28(35)33-24-6-1-20(2-7-24)21-11-16-34(17-12-21)29(36)22-3-10-26-27(19-22)32-15-14-31-26/h1-10,14-15,19,21H,11-13,16-18H2,(H,33,35).
What are the key properties of 3-(4-bromophenoxy)-N-[4-[1-(quinoxaline-6-carbonyl)piperidin-4-yl]phenyl]propanamide?
3-(4-bromophenoxy)-N-[4-[1-(quinoxaline-6-carbonyl)piperidin-4-yl]phenyl]propanamide has a molecular weight of 559.46 g/mol, XLogP of 5.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenoxy)-N-[4-[1-(quinoxaline-6-carbonyl)piperidin-4-yl]phenyl]propanamide is sourced from PubChem (CID 171685145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).