2-(4-bromophenoxy)-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-2-methylpropanamide

C28H29BrClN3O3 — CID 43914743

IUPAC2-(4-bromophenoxy)-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-2-methylpropanamide
SMILESCc1ccc(C(=O)N2CCN(c3c(Cl)cccc3NC(=O)C(C)(C)Oc3ccc(Br)cc3)CC2)cc1
InChIInChI=1S/C28H29BrClN3O3/c1-19-7-9-20(10-8-19)26(34)33-17-15-32(16-18-33)25-23(30)5-4-6-24(25)31-27(35)28(2,3)36-22-13-11-21(29)12-14-22/h4-14H,15-18H2,1-3H3,(H,31,35)
InChIKeyABFLOCMJXKLJLY-UHFFFAOYSA-N
MW570.92 g/mol
LogP6.17
Rot. Bonds6

About 2-(4-bromophenoxy)-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-2-methylpropanamide

2-(4-bromophenoxy)-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-2-methylpropanamide (PubChem CID 43914743) has the molecular formula C28H29BrClN3O3 and a molecular weight of 570.92 g/mol. Its IUPAC name is 2-(4-bromophenoxy)-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-2-methylpropanamide.

Molecular Properties

Compound Name2-(4-bromophenoxy)-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-2-methylpropanamide
PubChem CID43914743
Molecular FormulaC28H29BrClN3O3
Molecular Weight570.92 g/mol
Exact Mass569.11
IUPAC Name2-(4-bromophenoxy)-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-2-methylpropanamide
SMILESCc1ccc(C(=O)N2CCN(c3c(Cl)cccc3NC(=O)C(C)(C)Oc3ccc(Br)cc3)CC2)cc1
InChIInChI=1S/C28H29BrClN3O3/c1-19-7-9-20(10-8-19)26(34)33-17-15-32(16-18-33)25-23(30)5-4-6-24(25)31-27(35)28(2,3)36-22-13-11-21(29)12-14-22/h4-14H,15-18H2,1-3H3,(H,31,35)
InChIKeyABFLOCMJXKLJLY-UHFFFAOYSA-N
XLogP6.17
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.92
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-2-methoxy-3-methylbenzamide
CID 17066233
5-bromo-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]furan-2-carboxamide
CID 17066185
N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]propanamide
CID 17066177
N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-2-methoxybenzamide
CID 17066211
4-butoxy-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]benzamide
CID 17066222
[4-(2-bromo-6-chlorophenyl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 169336868
N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-3-methoxynaphthalene-2-carboxamide
CID 17066196
3-bromo-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-4-ethoxybenzamide
CID 17066254
N-[2-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-4-bromobenzamide
CID 17176995
N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-5-(4-chlorophenyl)furan-2-carboxamide
CID 17066264
4-bromo-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-3-methoxynaphthalene-2-carboxamide
CID 17066195
[4-(2,6-dichlorophenyl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 113080416

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenoxy)-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-2-methylpropanamide?
The IUPAC name of 2-(4-bromophenoxy)-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-2-methylpropanamide (CID 43914743) is 2-(4-bromophenoxy)-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-2-methylpropanamide.
What is the SMILES notation for 2-(4-bromophenoxy)-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-2-methylpropanamide?
The canonical SMILES for 2-(4-bromophenoxy)-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-2-methylpropanamide is Cc1ccc(C(=O)N2CCN(c3c(Cl)cccc3NC(=O)C(C)(C)Oc3ccc(Br)cc3)CC2)cc1.
What is the InChIKey of 2-(4-bromophenoxy)-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-2-methylpropanamide?
The InChIKey is ABFLOCMJXKLJLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29BrClN3O3/c1-19-7-9-20(10-8-19)26(34)33-17-15-32(16-18-33)25-23(30)5-4-6-24(25)31-27(35)28(2,3)36-22-13-11-21(29)12-14-22/h4-14H,15-18H2,1-3H3,(H,31,35).
What are the key properties of 2-(4-bromophenoxy)-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-2-methylpropanamide?
2-(4-bromophenoxy)-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-2-methylpropanamide has a molecular weight of 570.92 g/mol, XLogP of 6.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenoxy)-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-2-methylpropanamide is sourced from PubChem (CID 43914743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).