N-[1-[2-[3-[4-benzyl-2-[(4-hydroxyphenyl)methyl]piperazin-1-yl]-3-oxopropyl]phenyl]-3-phenylpropan-2-yl]acetamide

C38H43N3O3 — CID 68669265

IUPACN-[1-[2-[3-[4-benzyl-2-[(4-hydroxyphenyl)methyl]piperazin-1-yl]-3-oxopropyl]phenyl]-3-phenylpropan-2-yl]acetamide
SMILESCC(=O)NC(Cc1ccccc1)Cc1ccccc1CCC(=O)N1CCN(Cc2ccccc2)CC1Cc1ccc(O)cc1
InChIInChI=1S/C38H43N3O3/c1-29(42)39-35(24-30-10-4-2-5-11-30)26-34-15-9-8-14-33(34)18-21-38(44)41-23-22-40(27-32-12-6-3-7-13-32)28-36(41)25-31-16-19-37(43)20-17-31/h2-17,19-20,35-36,43H,18,21-28H2,1H3,(H,39,42)
InChIKeyBQKBNUHLXFHICC-UHFFFAOYSA-N
MW589.78 g/mol
LogP5.57
Rot. Bonds12

About N-[1-[2-[3-[4-benzyl-2-[(4-hydroxyphenyl)methyl]piperazin-1-yl]-3-oxopropyl]phenyl]-3-phenylpropan-2-yl]acetamide

N-[1-[2-[3-[4-benzyl-2-[(4-hydroxyphenyl)methyl]piperazin-1-yl]-3-oxopropyl]phenyl]-3-phenylpropan-2-yl]acetamide (PubChem CID 68669265) has the molecular formula C38H43N3O3 and a molecular weight of 589.78 g/mol. Its IUPAC name is N-[1-[2-[3-[4-benzyl-2-[(4-hydroxyphenyl)methyl]piperazin-1-yl]-3-oxopropyl]phenyl]-3-phenylpropan-2-yl]acetamide.

Molecular Properties

Compound NameN-[1-[2-[3-[4-benzyl-2-[(4-hydroxyphenyl)methyl]piperazin-1-yl]-3-oxopropyl]phenyl]-3-phenylpropan-2-yl]acetamide
PubChem CID68669265
Molecular FormulaC38H43N3O3
Molecular Weight589.78 g/mol
Exact Mass589.33
IUPAC NameN-[1-[2-[3-[4-benzyl-2-[(4-hydroxyphenyl)methyl]piperazin-1-yl]-3-oxopropyl]phenyl]-3-phenylpropan-2-yl]acetamide
SMILESCC(=O)NC(Cc1ccccc1)Cc1ccccc1CCC(=O)N1CCN(Cc2ccccc2)CC1Cc1ccc(O)cc1
InChIInChI=1S/C38H43N3O3/c1-29(42)39-35(24-30-10-4-2-5-11-30)26-34-15-9-8-14-33(34)18-21-38(44)41-23-22-40(27-32-12-6-3-7-13-32)28-36(41)25-31-16-19-37(43)20-17-31/h2-17,19-20,35-36,43H,18,21-28H2,1H3,(H,39,42)
InChIKeyBQKBNUHLXFHICC-UHFFFAOYSA-N
XLogP5.57
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.78
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[3-[4-benzyl-2-[(4-hydroxyphenyl)methyl]piperazin-1-yl]-3-oxopropyl]phenyl]-3-phenylpropan-2-yl]acetamide?
The IUPAC name of N-[1-[2-[3-[4-benzyl-2-[(4-hydroxyphenyl)methyl]piperazin-1-yl]-3-oxopropyl]phenyl]-3-phenylpropan-2-yl]acetamide (CID 68669265) is N-[1-[2-[3-[4-benzyl-2-[(4-hydroxyphenyl)methyl]piperazin-1-yl]-3-oxopropyl]phenyl]-3-phenylpropan-2-yl]acetamide.
What is the SMILES notation for N-[1-[2-[3-[4-benzyl-2-[(4-hydroxyphenyl)methyl]piperazin-1-yl]-3-oxopropyl]phenyl]-3-phenylpropan-2-yl]acetamide?
The canonical SMILES for N-[1-[2-[3-[4-benzyl-2-[(4-hydroxyphenyl)methyl]piperazin-1-yl]-3-oxopropyl]phenyl]-3-phenylpropan-2-yl]acetamide is CC(=O)NC(Cc1ccccc1)Cc1ccccc1CCC(=O)N1CCN(Cc2ccccc2)CC1Cc1ccc(O)cc1.
What is the InChIKey of N-[1-[2-[3-[4-benzyl-2-[(4-hydroxyphenyl)methyl]piperazin-1-yl]-3-oxopropyl]phenyl]-3-phenylpropan-2-yl]acetamide?
The InChIKey is BQKBNUHLXFHICC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43N3O3/c1-29(42)39-35(24-30-10-4-2-5-11-30)26-34-15-9-8-14-33(34)18-21-38(44)41-23-22-40(27-32-12-6-3-7-13-32)28-36(41)25-31-16-19-37(43)20-17-31/h2-17,19-20,35-36,43H,18,21-28H2,1H3,(H,39,42).
What are the key properties of N-[1-[2-[3-[4-benzyl-2-[(4-hydroxyphenyl)methyl]piperazin-1-yl]-3-oxopropyl]phenyl]-3-phenylpropan-2-yl]acetamide?
N-[1-[2-[3-[4-benzyl-2-[(4-hydroxyphenyl)methyl]piperazin-1-yl]-3-oxopropyl]phenyl]-3-phenylpropan-2-yl]acetamide has a molecular weight of 589.78 g/mol, XLogP of 5.57, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[3-[4-benzyl-2-[(4-hydroxyphenyl)methyl]piperazin-1-yl]-3-oxopropyl]phenyl]-3-phenylpropan-2-yl]acetamide is sourced from PubChem (CID 68669265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).