(1-bromo-7-methoxynaphthalen-2-yl) 4-phenylpiperazine-1-carboxylate

C22H21BrN2O3 — CID 59825497

IUPAC(1-bromo-7-methoxynaphthalen-2-yl) 4-phenylpiperazine-1-carboxylate
SMILESCOc1ccc2ccc(OC(=O)N3CCN(c4ccccc4)CC3)c(Br)c2c1
InChIInChI=1S/C22H21BrN2O3/c1-27-18-9-7-16-8-10-20(21(23)19(16)15-18)28-22(26)25-13-11-24(12-14-25)17-5-3-2-4-6-17/h2-10,15H,11-14H2,1H3
InChIKeyVKJWCPXRLIAYGE-UHFFFAOYSA-N
MW441.33 g/mol
LogP4.93
Rot. Bonds3

About (1-bromo-7-methoxynaphthalen-2-yl) 4-phenylpiperazine-1-carboxylate

(1-bromo-7-methoxynaphthalen-2-yl) 4-phenylpiperazine-1-carboxylate (PubChem CID 59825497) has the molecular formula C22H21BrN2O3 and a molecular weight of 441.33 g/mol. Its IUPAC name is (1-bromo-7-methoxynaphthalen-2-yl) 4-phenylpiperazine-1-carboxylate.

Molecular Properties

Compound Name(1-bromo-7-methoxynaphthalen-2-yl) 4-phenylpiperazine-1-carboxylate
PubChem CID59825497
Molecular FormulaC22H21BrN2O3
Molecular Weight441.33 g/mol
Exact Mass440.07
IUPAC Name(1-bromo-7-methoxynaphthalen-2-yl) 4-phenylpiperazine-1-carboxylate
SMILESCOc1ccc2ccc(OC(=O)N3CCN(c4ccccc4)CC3)c(Br)c2c1
InChIInChI=1S/C22H21BrN2O3/c1-27-18-9-7-16-8-10-20(21(23)19(16)15-18)28-22(26)25-13-11-24(12-14-25)17-5-3-2-4-6-17/h2-10,15H,11-14H2,1H3
InChIKeyVKJWCPXRLIAYGE-UHFFFAOYSA-N
XLogP4.93
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.33
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1-bromo-7-methoxynaphthalen-2-yl) 4-(4-chlorophenyl)piperazine-1-carboxylate
CID 59825544
phenyl 4-phenyl-1,4-diazepane-1-carboxylate
CID 110873802
7-methoxy-1-[(4-phenylpiperazin-1-yl)methyl]naphthalen-2-ol
CID 2672003
(2,4,5-trichlorophenyl) 4-phenylpiperazine-1-carboxylate
CID 59825532
(4-bromo-3,5-dimethoxyphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 55413833
3-(2,5-dimethoxyanilino)-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 109033715
2-(3-methoxyphenoxy)-1-(4-phenylpiperazin-1-yl)ethanone
CID 56698277
4-[4-(2,5-dimethoxyphenyl)phenyl]piperazine-1-carboxylic acid
CID 69366638
(4-phenylpiperazin-1-yl)-(2,3,4-trimethoxyphenyl)methanone
CID 7892809
(4-nitrophenyl) 4-phenylpiperazine-1-carboxylate
CID 59594481
[3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]-(4-phenylpiperazin-1-yl)methanone
CID 121084114
(2R)-3-(2,5-dimethoxyphenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid
CID 100553590

Frequently Asked Questions

What is the IUPAC name of (1-bromo-7-methoxynaphthalen-2-yl) 4-phenylpiperazine-1-carboxylate?
The IUPAC name of (1-bromo-7-methoxynaphthalen-2-yl) 4-phenylpiperazine-1-carboxylate (CID 59825497) is (1-bromo-7-methoxynaphthalen-2-yl) 4-phenylpiperazine-1-carboxylate.
What is the SMILES notation for (1-bromo-7-methoxynaphthalen-2-yl) 4-phenylpiperazine-1-carboxylate?
The canonical SMILES for (1-bromo-7-methoxynaphthalen-2-yl) 4-phenylpiperazine-1-carboxylate is COc1ccc2ccc(OC(=O)N3CCN(c4ccccc4)CC3)c(Br)c2c1.
What is the InChIKey of (1-bromo-7-methoxynaphthalen-2-yl) 4-phenylpiperazine-1-carboxylate?
The InChIKey is VKJWCPXRLIAYGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN2O3/c1-27-18-9-7-16-8-10-20(21(23)19(16)15-18)28-22(26)25-13-11-24(12-14-25)17-5-3-2-4-6-17/h2-10,15H,11-14H2,1H3.
What are the key properties of (1-bromo-7-methoxynaphthalen-2-yl) 4-phenylpiperazine-1-carboxylate?
(1-bromo-7-methoxynaphthalen-2-yl) 4-phenylpiperazine-1-carboxylate has a molecular weight of 441.33 g/mol, XLogP of 4.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-bromo-7-methoxynaphthalen-2-yl) 4-phenylpiperazine-1-carboxylate is sourced from PubChem (CID 59825497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).