N-[[2-[2-[3-(2-benzylpiperazin-1-yl)-3-oxopropyl]phenoxy]-4,6-dimethyl-3-pyridinyl]methyl]acetamide

C30H36N4O3 — CID 68669827

IUPACN-[[2-[2-[3-(2-benzylpiperazin-1-yl)-3-oxopropyl]phenoxy]-4,6-dimethyl-3-pyridinyl]methyl]acetamide
SMILESCC(=O)NCc1c(C)cc(C)nc1Oc1ccccc1CCC(=O)N1CCNCC1Cc1ccccc1
InChIInChI=1S/C30H36N4O3/c1-21-17-22(2)33-30(27(21)20-32-23(3)35)37-28-12-8-7-11-25(28)13-14-29(36)34-16-15-31-19-26(34)18-24-9-5-4-6-10-24/h4-12,17,26,31H,13-16,18-20H2,1-3H3,(H,32,35)
InChIKeyIVHUZCZZYXIYHS-UHFFFAOYSA-N
MW500.64 g/mol
LogP4.10
Rot. Bonds9

About N-[[2-[2-[3-(2-benzylpiperazin-1-yl)-3-oxopropyl]phenoxy]-4,6-dimethyl-3-pyridinyl]methyl]acetamide

N-[[2-[2-[3-(2-benzylpiperazin-1-yl)-3-oxopropyl]phenoxy]-4,6-dimethyl-3-pyridinyl]methyl]acetamide (PubChem CID 68669827) has the molecular formula C30H36N4O3 and a molecular weight of 500.64 g/mol. Its IUPAC name is N-[[2-[2-[3-(2-benzylpiperazin-1-yl)-3-oxopropyl]phenoxy]-4,6-dimethyl-3-pyridinyl]methyl]acetamide.

Molecular Properties

Compound NameN-[[2-[2-[3-(2-benzylpiperazin-1-yl)-3-oxopropyl]phenoxy]-4,6-dimethyl-3-pyridinyl]methyl]acetamide
PubChem CID68669827
Molecular FormulaC30H36N4O3
Molecular Weight500.64 g/mol
Exact Mass500.28
IUPAC NameN-[[2-[2-[3-(2-benzylpiperazin-1-yl)-3-oxopropyl]phenoxy]-4,6-dimethyl-3-pyridinyl]methyl]acetamide
SMILESCC(=O)NCc1c(C)cc(C)nc1Oc1ccccc1CCC(=O)N1CCNCC1Cc1ccccc1
InChIInChI=1S/C30H36N4O3/c1-21-17-22(2)33-30(27(21)20-32-23(3)35)37-28-12-8-7-11-25(28)13-14-29(36)34-16-15-31-19-26(34)18-24-9-5-4-6-10-24/h4-12,17,26,31H,13-16,18-20H2,1-3H3,(H,32,35)
InChIKeyIVHUZCZZYXIYHS-UHFFFAOYSA-N
XLogP4.10
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.64
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[[2-[2-[3-(2-benzylpiperazin-1-yl)-3-oxopropyl]phenoxy]-4,6-dimethyl-3-pyridinyl]methyl]acetamide with MolForge

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Related Compounds

N-[3-[2-[2-[3-[(2R)-2-benzylpiperazin-1-yl]-3-oxopropyl]phenoxy]phenyl]propyl]acetamide
CID 24986119
N-[[2-[2-[3-(2-benzylpiperazin-1-yl)-3-oxopropyl]-5-methylphenoxy]-5-methylphenyl]methyl]acetamide
CID 68669026
1-[(2R)-2-benzylpiperazin-1-yl]-3-(2-phenoxyphenyl)propan-1-one
CID 16752759
N-[2-[2-[2-[3-[2-[(4-hydroxyphenyl)methyl]piperazin-1-yl]-3-oxopropyl]phenoxy]phenyl]ethyl]acetamide
CID 68669130
N-[[2-[2-[3-[(2R)-2-benzylpiperazin-1-yl]-3-oxopropyl]-4-methylphenoxy]-5-(trifluoromethyl)phenyl]methyl]acetamide
CID 24986118
N-[1-[2-[3-(2-benzylpiperazin-1-yl)-3-oxopropyl]phenoxy]-2-phenylethyl]acetamide
CID 68669015
3-(2-benzylphenyl)-1-(2-benzylpiperazin-1-yl)propan-1-one
CID 68669114
[4-[[(2R)-1-[3-[2-[2-(2-acetamidoethyl)phenoxy]phenyl]propanoyl]piperazin-2-yl]methyl]phenyl] morpholine-4-carboxylate
CID 59447924
1-(2-benzylpiperazin-1-yl)-2-(2-phenoxyphenyl)ethanone
CID 68668878
N-[1-[2-[3-[2-[(4-hydroxyphenyl)methyl]piperazin-1-yl]-3-oxopropyl]phenyl]-3-phenylpropan-2-yl]acetamide
CID 68669494
N-[2-[2-[[2-[3-oxo-3-[2-[[4-(2H-tetrazol-5-yl)phenyl]methyl]piperazin-1-yl]propyl]phenyl]methyl]phenyl]ethyl]acetamide
CID 68669304
[1-[3-[2-[2-(2-acetamidoethyl)phenoxy]phenyl]propanoyl]piperazin-2-yl]methyl (2R)-2-phenylmorpholine-4-carboxylate
CID 24984444

Frequently Asked Questions

What is the IUPAC name of N-[[2-[2-[3-(2-benzylpiperazin-1-yl)-3-oxopropyl]phenoxy]-4,6-dimethyl-3-pyridinyl]methyl]acetamide?
The IUPAC name of N-[[2-[2-[3-(2-benzylpiperazin-1-yl)-3-oxopropyl]phenoxy]-4,6-dimethyl-3-pyridinyl]methyl]acetamide (CID 68669827) is N-[[2-[2-[3-(2-benzylpiperazin-1-yl)-3-oxopropyl]phenoxy]-4,6-dimethyl-3-pyridinyl]methyl]acetamide.
What is the SMILES notation for N-[[2-[2-[3-(2-benzylpiperazin-1-yl)-3-oxopropyl]phenoxy]-4,6-dimethyl-3-pyridinyl]methyl]acetamide?
The canonical SMILES for N-[[2-[2-[3-(2-benzylpiperazin-1-yl)-3-oxopropyl]phenoxy]-4,6-dimethyl-3-pyridinyl]methyl]acetamide is CC(=O)NCc1c(C)cc(C)nc1Oc1ccccc1CCC(=O)N1CCNCC1Cc1ccccc1.
What is the InChIKey of N-[[2-[2-[3-(2-benzylpiperazin-1-yl)-3-oxopropyl]phenoxy]-4,6-dimethyl-3-pyridinyl]methyl]acetamide?
The InChIKey is IVHUZCZZYXIYHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O3/c1-21-17-22(2)33-30(27(21)20-32-23(3)35)37-28-12-8-7-11-25(28)13-14-29(36)34-16-15-31-19-26(34)18-24-9-5-4-6-10-24/h4-12,17,26,31H,13-16,18-20H2,1-3H3,(H,32,35).
What are the key properties of N-[[2-[2-[3-(2-benzylpiperazin-1-yl)-3-oxopropyl]phenoxy]-4,6-dimethyl-3-pyridinyl]methyl]acetamide?
N-[[2-[2-[3-(2-benzylpiperazin-1-yl)-3-oxopropyl]phenoxy]-4,6-dimethyl-3-pyridinyl]methyl]acetamide has a molecular weight of 500.64 g/mol, XLogP of 4.10, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[2-[3-(2-benzylpiperazin-1-yl)-3-oxopropyl]phenoxy]-4,6-dimethyl-3-pyridinyl]methyl]acetamide is sourced from PubChem (CID 68669827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).