(6-bromo-2-methyl-3-phenylmethoxyphenyl)-(4-propan-2-ylpiperazin-1-yl)methanone

C22H27BrN2O2 — CID 171369307

IUPAC(6-bromo-2-methyl-3-phenylmethoxyphenyl)-(4-propan-2-ylpiperazin-1-yl)methanone
SMILESCc1c(OCc2ccccc2)ccc(Br)c1C(=O)N1CCN(C(C)C)CC1
InChIInChI=1S/C22H27BrN2O2/c1-16(2)24-11-13-25(14-12-24)22(26)21-17(3)20(10-9-19(21)23)27-15-18-7-5-4-6-8-18/h4-10,16H,11-15H2,1-3H3
InChIKeyLBBJOLIVIICBRG-UHFFFAOYSA-N
MW431.37 g/mol
LogP4.50
Rot. Bonds5

About (6-bromo-2-methyl-3-phenylmethoxyphenyl)-(4-propan-2-ylpiperazin-1-yl)methanone

(6-bromo-2-methyl-3-phenylmethoxyphenyl)-(4-propan-2-ylpiperazin-1-yl)methanone (PubChem CID 171369307) has the molecular formula C22H27BrN2O2 and a molecular weight of 431.37 g/mol. Its IUPAC name is (6-bromo-2-methyl-3-phenylmethoxyphenyl)-(4-propan-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(6-bromo-2-methyl-3-phenylmethoxyphenyl)-(4-propan-2-ylpiperazin-1-yl)methanone
PubChem CID171369307
Molecular FormulaC22H27BrN2O2
Molecular Weight431.37 g/mol
Exact Mass430.13
IUPAC Name(6-bromo-2-methyl-3-phenylmethoxyphenyl)-(4-propan-2-ylpiperazin-1-yl)methanone
SMILESCc1c(OCc2ccccc2)ccc(Br)c1C(=O)N1CCN(C(C)C)CC1
InChIInChI=1S/C22H27BrN2O2/c1-16(2)24-11-13-25(14-12-24)22(26)21-17(3)20(10-9-19(21)23)27-15-18-7-5-4-6-8-18/h4-10,16H,11-15H2,1-3H3
InChIKeyLBBJOLIVIICBRG-UHFFFAOYSA-N
XLogP4.50
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.37
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(6-bromo-2-methyl-3-phenylmethoxyphenyl)-piperidin-1-ylmethanone
CID 171369301
(6-bromo-3-ethoxy-2-methylphenyl)-morpholin-4-ylmethanone
CID 171369332
6-bromo-2-chloro-3-phenylmethoxybenzoic acid
CID 146035320
azepan-1-yl-(3-bromo-4-phenylmethoxyphenyl)methanone
CID 54793468
(4-benzhydrylpiperazin-1-yl)-(2-phenylmethoxyphenyl)methanone
CID 4946404
1-bromo-3-iodo-2-methyl-4-phenylmethoxybenzene
CID 134498356
1-[(2-bromo-3-phenylmethoxyphenyl)methyl]-4-propan-2-ylpiperazine
CID 172648119
ethyl 6-acetyl-2-methyl-3-phenylmethoxybenzoate
CID 91864126
2-bromo-3-methyl-4-phenylmethoxyphenol
CID 150350676
N-benzyl-2-methoxy-N-methyl-5-(4-propan-2-ylpiperazine-1-carbonyl)benzenesulfonamide
CID 55589275
2-bromo-6-fluoro-3-phenylmethoxybenzoic acid
CID 155293763
[4-(anilinomethyl)phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 10476655

Frequently Asked Questions

What is the IUPAC name of (6-bromo-2-methyl-3-phenylmethoxyphenyl)-(4-propan-2-ylpiperazin-1-yl)methanone?
The IUPAC name of (6-bromo-2-methyl-3-phenylmethoxyphenyl)-(4-propan-2-ylpiperazin-1-yl)methanone (CID 171369307) is (6-bromo-2-methyl-3-phenylmethoxyphenyl)-(4-propan-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for (6-bromo-2-methyl-3-phenylmethoxyphenyl)-(4-propan-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for (6-bromo-2-methyl-3-phenylmethoxyphenyl)-(4-propan-2-ylpiperazin-1-yl)methanone is Cc1c(OCc2ccccc2)ccc(Br)c1C(=O)N1CCN(C(C)C)CC1.
What is the InChIKey of (6-bromo-2-methyl-3-phenylmethoxyphenyl)-(4-propan-2-ylpiperazin-1-yl)methanone?
The InChIKey is LBBJOLIVIICBRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrN2O2/c1-16(2)24-11-13-25(14-12-24)22(26)21-17(3)20(10-9-19(21)23)27-15-18-7-5-4-6-8-18/h4-10,16H,11-15H2,1-3H3.
What are the key properties of (6-bromo-2-methyl-3-phenylmethoxyphenyl)-(4-propan-2-ylpiperazin-1-yl)methanone?
(6-bromo-2-methyl-3-phenylmethoxyphenyl)-(4-propan-2-ylpiperazin-1-yl)methanone has a molecular weight of 431.37 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-2-methyl-3-phenylmethoxyphenyl)-(4-propan-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 171369307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).