(1-bromo-7-methoxynaphthalen-2-yl) 4-(4-chlorophenyl)piperazine-1-carboxylate

C22H20BrClN2O3 — CID 59825544

IUPAC(1-bromo-7-methoxynaphthalen-2-yl) 4-(4-chlorophenyl)piperazine-1-carboxylate
SMILESCOc1ccc2ccc(OC(=O)N3CCN(c4ccc(Cl)cc4)CC3)c(Br)c2c1
InChIInChI=1S/C22H20BrClN2O3/c1-28-18-8-2-15-3-9-20(21(23)19(15)14-18)29-22(27)26-12-10-25(11-13-26)17-6-4-16(24)5-7-17/h2-9,14H,10-13H2,1H3
InChIKeyBGHNEVPYXUYMKK-UHFFFAOYSA-N
MW475.77 g/mol
LogP5.59
Rot. Bonds3

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

(1-bromo-7-methoxynaphthalen-2-yl) 4-(4-chlorophenyl)piperazine-1-carboxylate (PubChem CID 59825544) has the molecular formula C22H20BrClN2O3 and a molecular weight of 475.77 g/mol. Its IUPAC name is (1-bromo-7-methoxynaphthalen-2-yl) 4-(4-chlorophenyl)piperazine-1-carboxylate.

Molecular Properties

Compound Name(1-bromo-7-methoxynaphthalen-2-yl) 4-(4-chlorophenyl)piperazine-1-carboxylate
PubChem CID59825544
Molecular FormulaC22H20BrClN2O3
Molecular Weight475.77 g/mol
Exact Mass474.03
IUPAC Name(1-bromo-7-methoxynaphthalen-2-yl) 4-(4-chlorophenyl)piperazine-1-carboxylate
SMILESCOc1ccc2ccc(OC(=O)N3CCN(c4ccc(Cl)cc4)CC3)c(Br)c2c1
InChIInChI=1S/C22H20BrClN2O3/c1-28-18-8-2-15-3-9-20(21(23)19(15)14-18)29-22(27)26-12-10-25(11-13-26)17-6-4-16(24)5-7-17/h2-9,14H,10-13H2,1H3
InChIKeyBGHNEVPYXUYMKK-UHFFFAOYSA-N
XLogP5.59
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.77
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1-bromo-7-methoxynaphthalen-2-yl) 4-phenylpiperazine-1-carboxylate
CID 59825497
(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
1-[4-(4-chlorophenyl)piperazin-1-yl]-3-(2,4-dimethoxyphenyl)prop-2-en-1-one
CID 75910349
N-[2-(4-chlorophenyl)ethyl]-4-(4-methoxyphenyl)piperazine-1-carboxamide
CID 108989697
2-(4-chlorophenoxy)-1-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]ethanone
CID 110363806
2-[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
CID 111083944
2-(2,4-dimethoxyphenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 18104397
2-chloro-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone;hydrochloride
CID 43810420
1-[4-(4-chlorophenyl)piperazin-1-yl]-3-(3-methoxyphenyl)propan-1-one
CID 60556729
4-[4-(2,5-dimethoxyphenyl)phenyl]piperazine-1-carboxylic acid
CID 69366638
(2R)-2-(4-chlorophenyl)sulfanyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 987992

Frequently Asked Questions

What is the IUPAC name of (1-bromo-7-methoxynaphthalen-2-yl) 4-(4-chlorophenyl)piperazine-1-carboxylate?
The IUPAC name of (1-bromo-7-methoxynaphthalen-2-yl) 4-(4-chlorophenyl)piperazine-1-carboxylate (CID 59825544) is (1-bromo-7-methoxynaphthalen-2-yl) 4-(4-chlorophenyl)piperazine-1-carboxylate.
What is the SMILES notation for (1-bromo-7-methoxynaphthalen-2-yl) 4-(4-chlorophenyl)piperazine-1-carboxylate?
The canonical SMILES for (1-bromo-7-methoxynaphthalen-2-yl) 4-(4-chlorophenyl)piperazine-1-carboxylate is COc1ccc2ccc(OC(=O)N3CCN(c4ccc(Cl)cc4)CC3)c(Br)c2c1.
What is the InChIKey of (1-bromo-7-methoxynaphthalen-2-yl) 4-(4-chlorophenyl)piperazine-1-carboxylate?
The InChIKey is BGHNEVPYXUYMKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrClN2O3/c1-28-18-8-2-15-3-9-20(21(23)19(15)14-18)29-22(27)26-12-10-25(11-13-26)17-6-4-16(24)5-7-17/h2-9,14H,10-13H2,1H3.
What are the key properties of (1-bromo-7-methoxynaphthalen-2-yl) 4-(4-chlorophenyl)piperazine-1-carboxylate?
(1-bromo-7-methoxynaphthalen-2-yl) 4-(4-chlorophenyl)piperazine-1-carboxylate has a molecular weight of 475.77 g/mol, XLogP of 5.59, 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-(4-chlorophenyl)piperazine-1-carboxylate is sourced from PubChem (CID 59825544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).