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

C31H39N3O4 — CID 71681352

IUPACN-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]-3-methoxy-4-(3-methylphenoxy)benzamide
SMILESCOc1cc(C(=O)N[C@H](CN2CCN(c3cccc(O)c3)[C@@H](C)C2)C(C)C)ccc1Oc1cccc(C)c1
InChIInChI=1S/C31H39N3O4/c1-21(2)28(20-33-14-15-34(23(4)19-33)25-9-7-10-26(35)18-25)32-31(36)24-12-13-29(30(17-24)37-5)38-27-11-6-8-22(3)16-27/h6-13,16-18,21,23,28,35H,14-15,19-20H2,1-5H3,(H,32,36)/t23-,28+/m0/s1
InChIKeyQGXLLVWCXBDIQN-NEKDWFFYSA-N
MW517.67 g/mol
LogP5.47
Rot. Bonds9

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

N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]-3-methoxy-4-(3-methylphenoxy)benzamide (PubChem CID 71681352) has the molecular formula C31H39N3O4 and a molecular weight of 517.67 g/mol. Its IUPAC name is N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]-3-methoxy-4-(3-methylphenoxy)benzamide.

Molecular Properties

Compound NameN-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]-3-methoxy-4-(3-methylphenoxy)benzamide
PubChem CID71681352
Molecular FormulaC31H39N3O4
Molecular Weight517.67 g/mol
Exact Mass517.29
IUPAC NameN-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]-3-methoxy-4-(3-methylphenoxy)benzamide
SMILESCOc1cc(C(=O)N[C@H](CN2CCN(c3cccc(O)c3)[C@@H](C)C2)C(C)C)ccc1Oc1cccc(C)c1
InChIInChI=1S/C31H39N3O4/c1-21(2)28(20-33-14-15-34(23(4)19-33)25-9-7-10-26(35)18-25)32-31(36)24-12-13-29(30(17-24)37-5)38-27-11-6-8-22(3)16-27/h6-13,16-18,21,23,28,35H,14-15,19-20H2,1-5H3,(H,32,36)/t23-,28+/m0/s1
InChIKeyQGXLLVWCXBDIQN-NEKDWFFYSA-N
XLogP5.47
TPSA74.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.67
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-Methoxy-O-demethylencainide
CID 54737
2,3-Dihydro-N-methyl-N-[2-oxo-2-[(2,3,4-trifluorophenyl)amino]ethyl]-1,4-benzodioxin-6-carboxamide
CID 8001903
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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]-3-methoxy-4-(3-methylphenoxy)benzamide?
The IUPAC name of N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]-3-methoxy-4-(3-methylphenoxy)benzamide (CID 71681352) is N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]-3-methoxy-4-(3-methylphenoxy)benzamide.
What is the SMILES notation for N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]-3-methoxy-4-(3-methylphenoxy)benzamide?
The canonical SMILES for N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]-3-methoxy-4-(3-methylphenoxy)benzamide is COc1cc(C(=O)N[C@H](CN2CCN(c3cccc(O)c3)[C@@H](C)C2)C(C)C)ccc1Oc1cccc(C)c1.
What is the InChIKey of N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]-3-methoxy-4-(3-methylphenoxy)benzamide?
The InChIKey is QGXLLVWCXBDIQN-NEKDWFFYSA-N. The full InChI is InChI=1S/C31H39N3O4/c1-21(2)28(20-33-14-15-34(23(4)19-33)25-9-7-10-26(35)18-25)32-31(36)24-12-13-29(30(17-24)37-5)38-27-11-6-8-22(3)16-27/h6-13,16-18,21,23,28,35H,14-15,19-20H2,1-5H3,(H,32,36)/t23-,28+/m0/s1.
What are the key properties of N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]-3-methoxy-4-(3-methylphenoxy)benzamide?
N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]-3-methoxy-4-(3-methylphenoxy)benzamide has a molecular weight of 517.67 g/mol, XLogP of 5.47, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]-3-methoxy-4-(3-methylphenoxy)benzamide is sourced from PubChem (CID 71681352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).