1-(4-acetylpiperazin-1-yl)-2-(6-bromonaphthalen-2-yl)oxypropan-1-one

C19H21BrN2O3 — CID 78841438

IUPAC1-(4-acetylpiperazin-1-yl)-2-(6-bromonaphthalen-2-yl)oxypropan-1-one
SMILESCC(=O)N1CCN(C(=O)C(C)Oc2ccc3cc(Br)ccc3c2)CC1
InChIInChI=1S/C19H21BrN2O3/c1-13(19(24)22-9-7-21(8-10-22)14(2)23)25-18-6-4-15-11-17(20)5-3-16(15)12-18/h3-6,11-13H,7-10H2,1-2H3
InChIKeyJNCXGHFTUAITCU-UHFFFAOYSA-N
MW405.29 g/mol
LogP3.06
Rot. Bonds3

About 1-(4-acetylpiperazin-1-yl)-2-(6-bromonaphthalen-2-yl)oxypropan-1-one

1-(4-acetylpiperazin-1-yl)-2-(6-bromonaphthalen-2-yl)oxypropan-1-one (PubChem CID 78841438) has the molecular formula C19H21BrN2O3 and a molecular weight of 405.29 g/mol. Its IUPAC name is 1-(4-acetylpiperazin-1-yl)-2-(6-bromonaphthalen-2-yl)oxypropan-1-one.

Molecular Properties

Compound Name1-(4-acetylpiperazin-1-yl)-2-(6-bromonaphthalen-2-yl)oxypropan-1-one
PubChem CID78841438
Molecular FormulaC19H21BrN2O3
Molecular Weight405.29 g/mol
Exact Mass404.07
IUPAC Name1-(4-acetylpiperazin-1-yl)-2-(6-bromonaphthalen-2-yl)oxypropan-1-one
SMILESCC(=O)N1CCN(C(=O)C(C)Oc2ccc3cc(Br)ccc3c2)CC1
InChIInChI=1S/C19H21BrN2O3/c1-13(19(24)22-9-7-21(8-10-22)14(2)23)25-18-6-4-15-11-17(20)5-3-16(15)12-18/h3-6,11-13H,7-10H2,1-2H3
InChIKeyJNCXGHFTUAITCU-UHFFFAOYSA-N
XLogP3.06
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.29
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-(6-bromonaphthalen-2-yl)oxy-1-piperidin-1-ylpropan-1-one
CID 7916276
3-(6-bromonaphthalen-2-yl)oxybutan-2-one
CID 60624745
2-(6-bromonaphthalen-2-yl)oxypropanoyl chloride
CID 10380881
(2R)-2-[4-(4-bromophenyl)phenoxy]-1-pyrrolidin-1-ylpropan-1-one
CID 8587224
2-(6-bromonaphthalen-2-yl)oxy-N-propan-2-ylpropanamide
CID 60517133
(2S)-1-(4-acetylpiperazin-1-yl)-2-(3,5-dichlorophenoxy)propan-1-one
CID 95286382
1-(4-acetylpiperazin-1-yl)-2-(3-fluorophenoxy)propan-1-one
CID 86925844
2-(4-bromophenoxy)-1-(4-hydroxypiperidin-1-yl)propan-1-one
CID 43391848
2-(4-bromophenoxy)-1-(4-hydroxy-4-methylpiperidin-1-yl)propan-1-one
CID 80707640
2-(4-bromophenoxy)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one
CID 46568654
(2S)-2-(2,4-dibromophenoxy)-1-(4-methylpiperazin-1-yl)propan-1-one
CID 124680092
2-naphthalen-2-yloxy-1-(4-propylpiperazin-1-yl)propan-1-one
CID 17375116

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylpiperazin-1-yl)-2-(6-bromonaphthalen-2-yl)oxypropan-1-one?
The IUPAC name of 1-(4-acetylpiperazin-1-yl)-2-(6-bromonaphthalen-2-yl)oxypropan-1-one (CID 78841438) is 1-(4-acetylpiperazin-1-yl)-2-(6-bromonaphthalen-2-yl)oxypropan-1-one.
What is the SMILES notation for 1-(4-acetylpiperazin-1-yl)-2-(6-bromonaphthalen-2-yl)oxypropan-1-one?
The canonical SMILES for 1-(4-acetylpiperazin-1-yl)-2-(6-bromonaphthalen-2-yl)oxypropan-1-one is CC(=O)N1CCN(C(=O)C(C)Oc2ccc3cc(Br)ccc3c2)CC1.
What is the InChIKey of 1-(4-acetylpiperazin-1-yl)-2-(6-bromonaphthalen-2-yl)oxypropan-1-one?
The InChIKey is JNCXGHFTUAITCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN2O3/c1-13(19(24)22-9-7-21(8-10-22)14(2)23)25-18-6-4-15-11-17(20)5-3-16(15)12-18/h3-6,11-13H,7-10H2,1-2H3.
What are the key properties of 1-(4-acetylpiperazin-1-yl)-2-(6-bromonaphthalen-2-yl)oxypropan-1-one?
1-(4-acetylpiperazin-1-yl)-2-(6-bromonaphthalen-2-yl)oxypropan-1-one has a molecular weight of 405.29 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylpiperazin-1-yl)-2-(6-bromonaphthalen-2-yl)oxypropan-1-one is sourced from PubChem (CID 78841438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).