N-[[2-[2-[3-(2-benzylpiperazin-1-yl)-3-oxopropyl]-5-methylphenoxy]-5-methylphenyl]methyl]acetamide

C31H37N3O3 — CID 68669026

IUPACN-[[2-[2-[3-(2-benzylpiperazin-1-yl)-3-oxopropyl]-5-methylphenoxy]-5-methylphenyl]methyl]acetamide
SMILESCC(=O)NCc1cc(C)ccc1Oc1cc(C)ccc1CCC(=O)N1CCNCC1Cc1ccccc1
InChIInChI=1S/C31H37N3O3/c1-22-10-13-29(27(17-22)20-33-24(3)35)37-30-18-23(2)9-11-26(30)12-14-31(36)34-16-15-32-21-28(34)19-25-7-5-4-6-8-25/h4-11,13,17-18,28,32H,12,14-16,19-21H2,1-3H3,(H,33,35)
InChIKeyMIIRZIPMIORJIZ-UHFFFAOYSA-N
MW499.66 g/mol
LogP4.71
Rot. Bonds9

About N-[[2-[2-[3-(2-benzylpiperazin-1-yl)-3-oxopropyl]-5-methylphenoxy]-5-methylphenyl]methyl]acetamide

N-[[2-[2-[3-(2-benzylpiperazin-1-yl)-3-oxopropyl]-5-methylphenoxy]-5-methylphenyl]methyl]acetamide (PubChem CID 68669026) has the molecular formula C31H37N3O3 and a molecular weight of 499.66 g/mol. Its IUPAC name is N-[[2-[2-[3-(2-benzylpiperazin-1-yl)-3-oxopropyl]-5-methylphenoxy]-5-methylphenyl]methyl]acetamide.

Molecular Properties

Compound NameN-[[2-[2-[3-(2-benzylpiperazin-1-yl)-3-oxopropyl]-5-methylphenoxy]-5-methylphenyl]methyl]acetamide
PubChem CID68669026
Molecular FormulaC31H37N3O3
Molecular Weight499.66 g/mol
Exact Mass499.28
IUPAC NameN-[[2-[2-[3-(2-benzylpiperazin-1-yl)-3-oxopropyl]-5-methylphenoxy]-5-methylphenyl]methyl]acetamide
SMILESCC(=O)NCc1cc(C)ccc1Oc1cc(C)ccc1CCC(=O)N1CCNCC1Cc1ccccc1
InChIInChI=1S/C31H37N3O3/c1-22-10-13-29(27(17-22)20-33-24(3)35)37-30-18-23(2)9-11-26(30)12-14-31(36)34-16-15-32-21-28(34)19-25-7-5-4-6-8-25/h4-11,13,17-18,28,32H,12,14-16,19-21H2,1-3H3,(H,33,35)
InChIKeyMIIRZIPMIORJIZ-UHFFFAOYSA-N
XLogP4.71
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.66
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[2-[3-(2-benzylpiperazin-1-yl)-3-oxopropyl]-5-methylphenoxy]-5-methylphenyl]methyl]acetamide?
The IUPAC name of N-[[2-[2-[3-(2-benzylpiperazin-1-yl)-3-oxopropyl]-5-methylphenoxy]-5-methylphenyl]methyl]acetamide (CID 68669026) is N-[[2-[2-[3-(2-benzylpiperazin-1-yl)-3-oxopropyl]-5-methylphenoxy]-5-methylphenyl]methyl]acetamide.
What is the SMILES notation for N-[[2-[2-[3-(2-benzylpiperazin-1-yl)-3-oxopropyl]-5-methylphenoxy]-5-methylphenyl]methyl]acetamide?
The canonical SMILES for N-[[2-[2-[3-(2-benzylpiperazin-1-yl)-3-oxopropyl]-5-methylphenoxy]-5-methylphenyl]methyl]acetamide is CC(=O)NCc1cc(C)ccc1Oc1cc(C)ccc1CCC(=O)N1CCNCC1Cc1ccccc1.
What is the InChIKey of N-[[2-[2-[3-(2-benzylpiperazin-1-yl)-3-oxopropyl]-5-methylphenoxy]-5-methylphenyl]methyl]acetamide?
The InChIKey is MIIRZIPMIORJIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O3/c1-22-10-13-29(27(17-22)20-33-24(3)35)37-30-18-23(2)9-11-26(30)12-14-31(36)34-16-15-32-21-28(34)19-25-7-5-4-6-8-25/h4-11,13,17-18,28,32H,12,14-16,19-21H2,1-3H3,(H,33,35).
What are the key properties of N-[[2-[2-[3-(2-benzylpiperazin-1-yl)-3-oxopropyl]-5-methylphenoxy]-5-methylphenyl]methyl]acetamide?
N-[[2-[2-[3-(2-benzylpiperazin-1-yl)-3-oxopropyl]-5-methylphenoxy]-5-methylphenyl]methyl]acetamide has a molecular weight of 499.66 g/mol, XLogP of 4.71, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[2-[3-(2-benzylpiperazin-1-yl)-3-oxopropyl]-5-methylphenoxy]-5-methylphenyl]methyl]acetamide is sourced from PubChem (CID 68669026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).