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

C31H39N3O3 — CID 71681354

IUPACN-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]-2-methyl-4-(3-methylphenoxy)benzamide
SMILESCc1cccc(Oc2ccc(C(=O)N[C@H](CN3CCN(c4cccc(O)c4)[C@@H](C)C3)C(C)C)c(C)c2)c1
InChIInChI=1S/C31H39N3O3/c1-21(2)30(20-33-14-15-34(24(5)19-33)25-9-7-10-26(35)18-25)32-31(36)29-13-12-28(17-23(29)4)37-27-11-6-8-22(3)16-27/h6-13,16-18,21,24,30,35H,14-15,19-20H2,1-5H3,(H,32,36)/t24-,30+/m0/s1
InChIKeyFLHAKNPXXYWQAC-QABMSTFYSA-N
MW501.67 g/mol
LogP5.77
Rot. Bonds8

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

N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]-2-methyl-4-(3-methylphenoxy)benzamide (PubChem CID 71681354) has the molecular formula C31H39N3O3 and a molecular weight of 501.67 g/mol. Its IUPAC name is N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]-2-methyl-4-(3-methylphenoxy)benzamide.

Molecular Properties

Compound NameN-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]-2-methyl-4-(3-methylphenoxy)benzamide
PubChem CID71681354
Molecular FormulaC31H39N3O3
Molecular Weight501.67 g/mol
Exact Mass501.30
IUPAC NameN-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]-2-methyl-4-(3-methylphenoxy)benzamide
SMILESCc1cccc(Oc2ccc(C(=O)N[C@H](CN3CCN(c4cccc(O)c4)[C@@H](C)C3)C(C)C)c(C)c2)c1
InChIInChI=1S/C31H39N3O3/c1-21(2)30(20-33-14-15-34(24(5)19-33)25-9-7-10-26(35)18-25)32-31(36)29-13-12-28(17-23(29)4)37-27-11-6-8-22(3)16-27/h6-13,16-18,21,24,30,35H,14-15,19-20H2,1-5H3,(H,32,36)/t24-,30+/m0/s1
InChIKeyFLHAKNPXXYWQAC-QABMSTFYSA-N
XLogP5.77
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.67
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]-2-methyl-4-(3-methylphenoxy)benzamide?
The IUPAC name of N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]-2-methyl-4-(3-methylphenoxy)benzamide (CID 71681354) is N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]-2-methyl-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]-2-methyl-4-(3-methylphenoxy)benzamide?
The canonical SMILES for N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]-2-methyl-4-(3-methylphenoxy)benzamide is Cc1cccc(Oc2ccc(C(=O)N[C@H](CN3CCN(c4cccc(O)c4)[C@@H](C)C3)C(C)C)c(C)c2)c1.
What is the InChIKey of N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]-2-methyl-4-(3-methylphenoxy)benzamide?
The InChIKey is FLHAKNPXXYWQAC-QABMSTFYSA-N. The full InChI is InChI=1S/C31H39N3O3/c1-21(2)30(20-33-14-15-34(24(5)19-33)25-9-7-10-26(35)18-25)32-31(36)29-13-12-28(17-23(29)4)37-27-11-6-8-22(3)16-27/h6-13,16-18,21,24,30,35H,14-15,19-20H2,1-5H3,(H,32,36)/t24-,30+/m0/s1.
What are the key properties of N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]-2-methyl-4-(3-methylphenoxy)benzamide?
N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]-2-methyl-4-(3-methylphenoxy)benzamide has a molecular weight of 501.67 g/mol, XLogP of 5.77, 8 rotatable bonds, 2 hydrogen bond donors, and 5 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]-2-methyl-4-(3-methylphenoxy)benzamide is sourced from PubChem (CID 71681354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).