4-(2-hydroxy-5-methylphenoxy)-N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]benzamide

C30H37N3O4 — CID 71585246

IUPAC4-(2-hydroxy-5-methylphenoxy)-N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]benzamide
SMILESCc1ccc(O)c(Oc2ccc(C(=O)N[C@H](CN3CCN(c4cccc(O)c4)[C@@H](C)C3)C(C)C)cc2)c1
InChIInChI=1S/C30H37N3O4/c1-20(2)27(19-32-14-15-33(22(4)18-32)24-6-5-7-25(34)17-24)31-30(36)23-9-11-26(12-10-23)37-29-16-21(3)8-13-28(29)35/h5-13,16-17,20,22,27,34-35H,14-15,18-19H2,1-4H3,(H,31,36)/t22-,27+/m0/s1
InChIKeyALWMMJFIFPMQPS-WXVAWEFUSA-N
MW503.64 g/mol
LogP5.16
Rot. Bonds8

About 4-(2-hydroxy-5-methylphenoxy)-N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]benzamide

4-(2-hydroxy-5-methylphenoxy)-N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]benzamide (PubChem CID 71585246) has the molecular formula C30H37N3O4 and a molecular weight of 503.64 g/mol. Its IUPAC name is 4-(2-hydroxy-5-methylphenoxy)-N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]benzamide.

Molecular Properties

Compound Name4-(2-hydroxy-5-methylphenoxy)-N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]benzamide
PubChem CID71585246
Molecular FormulaC30H37N3O4
Molecular Weight503.64 g/mol
Exact Mass503.28
IUPAC Name4-(2-hydroxy-5-methylphenoxy)-N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]benzamide
SMILESCc1ccc(O)c(Oc2ccc(C(=O)N[C@H](CN3CCN(c4cccc(O)c4)[C@@H](C)C3)C(C)C)cc2)c1
InChIInChI=1S/C30H37N3O4/c1-20(2)27(19-32-14-15-33(22(4)18-32)24-6-5-7-25(34)17-24)31-30(36)23-9-11-26(12-10-23)37-29-16-21(3)8-13-28(29)35/h5-13,16-17,20,22,27,34-35H,14-15,18-19H2,1-4H3,(H,31,36)/t22-,27+/m0/s1
InChIKeyALWMMJFIFPMQPS-WXVAWEFUSA-N
XLogP5.16
TPSA85.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.64
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-Methoxy-O-demethylencainide
CID 54737
3-chloro-N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]-4-(3-methylphenoxy)benzamide
CID 71585245
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-bromophenoxy)-N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]benzamide
CID 71681202

Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxy-5-methylphenoxy)-N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]benzamide?
The IUPAC name of 4-(2-hydroxy-5-methylphenoxy)-N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]benzamide (CID 71585246) is 4-(2-hydroxy-5-methylphenoxy)-N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]benzamide.
What is the SMILES notation for 4-(2-hydroxy-5-methylphenoxy)-N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]benzamide?
The canonical SMILES for 4-(2-hydroxy-5-methylphenoxy)-N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]benzamide is Cc1ccc(O)c(Oc2ccc(C(=O)N[C@H](CN3CCN(c4cccc(O)c4)[C@@H](C)C3)C(C)C)cc2)c1.
What is the InChIKey of 4-(2-hydroxy-5-methylphenoxy)-N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]benzamide?
The InChIKey is ALWMMJFIFPMQPS-WXVAWEFUSA-N. The full InChI is InChI=1S/C30H37N3O4/c1-20(2)27(19-32-14-15-33(22(4)18-32)24-6-5-7-25(34)17-24)31-30(36)23-9-11-26(12-10-23)37-29-16-21(3)8-13-28(29)35/h5-13,16-17,20,22,27,34-35H,14-15,18-19H2,1-4H3,(H,31,36)/t22-,27+/m0/s1.
What are the key properties of 4-(2-hydroxy-5-methylphenoxy)-N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]benzamide?
4-(2-hydroxy-5-methylphenoxy)-N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]benzamide has a molecular weight of 503.64 g/mol, XLogP of 5.16, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxy-5-methylphenoxy)-N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]benzamide is sourced from PubChem (CID 71585246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).