4-(3-bromophenoxy)-N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]benzamide

C29H34BrN3O3 — CID 71681202

IUPAC4-(3-bromophenoxy)-N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]benzamide
SMILESCC(C)[C@@H](CN1CCN(c2cccc(O)c2)[C@@H](C)C1)NC(=O)c1ccc(Oc2cccc(Br)c2)cc1
InChIInChI=1S/C29H34BrN3O3/c1-20(2)28(19-32-14-15-33(21(3)18-32)24-7-5-8-25(34)17-24)31-29(35)22-10-12-26(13-11-22)36-27-9-4-6-23(30)16-27/h4-13,16-17,20-21,28,34H,14-15,18-19H2,1-3H3,(H,31,35)/t21-,28+/m0/s1
InChIKeyMMTMYODLXHKBCI-RBTNQOKQSA-N
MW552.51 g/mol
LogP5.91
Rot. Bonds8

About 4-(3-bromophenoxy)-N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]benzamide

4-(3-bromophenoxy)-N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]benzamide (PubChem CID 71681202) has the molecular formula C29H34BrN3O3 and a molecular weight of 552.51 g/mol. Its IUPAC name is 4-(3-bromophenoxy)-N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]benzamide.

Molecular Properties

Compound Name4-(3-bromophenoxy)-N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]benzamide
PubChem CID71681202
Molecular FormulaC29H34BrN3O3
Molecular Weight552.51 g/mol
Exact Mass551.18
IUPAC Name4-(3-bromophenoxy)-N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]benzamide
SMILESCC(C)[C@@H](CN1CCN(c2cccc(O)c2)[C@@H](C)C1)NC(=O)c1ccc(Oc2cccc(Br)c2)cc1
InChIInChI=1S/C29H34BrN3O3/c1-20(2)28(19-32-14-15-33(21(3)18-32)24-7-5-8-25(34)17-24)31-29(35)22-10-12-26(13-11-22)36-27-9-4-6-23(30)16-27/h4-13,16-17,20-21,28,34H,14-15,18-19H2,1-3H3,(H,31,35)/t21-,28+/m0/s1
InChIKeyMMTMYODLXHKBCI-RBTNQOKQSA-N
XLogP5.91
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.51
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]-4-(3-methylphenoxy)benzamide
CID 71585245
4-(2-hydroxy-5-methylphenoxy)-N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]benzamide
CID 71585246
N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]-4-(4-methylphenoxy)benzamide
CID 71586533
N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]-4-phenoxybenzamide
CID 71586623
N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]-3-methyl-4-(3-methylphenoxy)benzamide
CID 71573453
4-(2-fluorophenoxy)-N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]benzamide
CID 71585347
N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]-4-(3-methylphenoxy)benzamide
CID 71586624
N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]-4-(3-methoxyphenoxy)benzamide
CID 71586626
N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]-4-(4-methoxyphenoxy)benzamide
CID 71586726
N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]-3-methyl-4-phenoxybenzamide
CID 71586727
4-(3-chlorophenoxy)-N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]benzamide
CID 71681201
4-(3,5-dimethylphenoxy)-N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]benzamide
CID 71681351

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromophenoxy)-N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]benzamide?
The IUPAC name of 4-(3-bromophenoxy)-N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]benzamide (CID 71681202) is 4-(3-bromophenoxy)-N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]benzamide.
What is the SMILES notation for 4-(3-bromophenoxy)-N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]benzamide?
The canonical SMILES for 4-(3-bromophenoxy)-N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]benzamide is CC(C)[C@@H](CN1CCN(c2cccc(O)c2)[C@@H](C)C1)NC(=O)c1ccc(Oc2cccc(Br)c2)cc1.
What is the InChIKey of 4-(3-bromophenoxy)-N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]benzamide?
The InChIKey is MMTMYODLXHKBCI-RBTNQOKQSA-N. The full InChI is InChI=1S/C29H34BrN3O3/c1-20(2)28(19-32-14-15-33(21(3)18-32)24-7-5-8-25(34)17-24)31-29(35)22-10-12-26(13-11-22)36-27-9-4-6-23(30)16-27/h4-13,16-17,20-21,28,34H,14-15,18-19H2,1-3H3,(H,31,35)/t21-,28+/m0/s1.
What are the key properties of 4-(3-bromophenoxy)-N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]benzamide?
4-(3-bromophenoxy)-N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]benzamide has a molecular weight of 552.51 g/mol, XLogP of 5.91, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromophenoxy)-N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]benzamide is sourced from PubChem (CID 71681202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).