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

C27H39N3O2 — CID 71681045

IUPAC4-butyl-N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]benzamide
SMILESCCCCc1ccc(C(=O)N[C@H](CN2CCN(c3cccc(O)c3)[C@@H](C)C2)C(C)C)cc1
InChIInChI=1S/C27H39N3O2/c1-5-6-8-22-11-13-23(14-12-22)27(32)28-26(20(2)3)19-29-15-16-30(21(4)18-29)24-9-7-10-25(31)17-24/h7,9-14,17,20-21,26,31H,5-6,8,15-16,18-19H2,1-4H3,(H,28,32)/t21-,26+/m0/s1
InChIKeyNOZDSSGXLXTKNZ-HFZDXXHNSA-N
MW437.63 g/mol
LogP4.70
Rot. Bonds9

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

4-butyl-N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]benzamide (PubChem CID 71681045) has the molecular formula C27H39N3O2 and a molecular weight of 437.63 g/mol. Its IUPAC name is 4-butyl-N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]benzamide.

Molecular Properties

Compound Name4-butyl-N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]benzamide
PubChem CID71681045
Molecular FormulaC27H39N3O2
Molecular Weight437.63 g/mol
Exact Mass437.30
IUPAC Name4-butyl-N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]benzamide
SMILESCCCCc1ccc(C(=O)N[C@H](CN2CCN(c3cccc(O)c3)[C@@H](C)C2)C(C)C)cc1
InChIInChI=1S/C27H39N3O2/c1-5-6-8-22-11-13-23(14-12-22)27(32)28-26(20(2)3)19-29-15-16-30(21(4)18-29)24-9-7-10-25(31)17-24/h7,9-14,17,20-21,26,31H,5-6,8,15-16,18-19H2,1-4H3,(H,28,32)/t21-,26+/m0/s1
InChIKeyNOZDSSGXLXTKNZ-HFZDXXHNSA-N
XLogP4.70
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.63
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]benzamide?
The IUPAC name of 4-butyl-N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]benzamide (CID 71681045) is 4-butyl-N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]benzamide.
What is the SMILES notation for 4-butyl-N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]benzamide?
The canonical SMILES for 4-butyl-N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]benzamide is CCCCc1ccc(C(=O)N[C@H](CN2CCN(c3cccc(O)c3)[C@@H](C)C2)C(C)C)cc1.
What is the InChIKey of 4-butyl-N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]benzamide?
The InChIKey is NOZDSSGXLXTKNZ-HFZDXXHNSA-N. The full InChI is InChI=1S/C27H39N3O2/c1-5-6-8-22-11-13-23(14-12-22)27(32)28-26(20(2)3)19-29-15-16-30(21(4)18-29)24-9-7-10-25(31)17-24/h7,9-14,17,20-21,26,31H,5-6,8,15-16,18-19H2,1-4H3,(H,28,32)/t21-,26+/m0/s1.
What are the key properties of 4-butyl-N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]benzamide?
4-butyl-N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]benzamide has a molecular weight of 437.63 g/mol, XLogP of 4.70, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]benzamide is sourced from PubChem (CID 71681045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).