N-[1-[2-[3-(2-benzylpiperazin-1-yl)-3-oxopropyl]phenoxy]-2-phenylethyl]acetamide

C30H35N3O3 — CID 68669015

IUPACN-[1-[2-[3-(2-benzylpiperazin-1-yl)-3-oxopropyl]phenoxy]-2-phenylethyl]acetamide
SMILESCC(=O)NC(Cc1ccccc1)Oc1ccccc1CCC(=O)N1CCNCC1Cc1ccccc1
InChIInChI=1S/C30H35N3O3/c1-23(34)32-29(21-25-12-6-3-7-13-25)36-28-15-9-8-14-26(28)16-17-30(35)33-19-18-31-22-27(33)20-24-10-4-2-5-11-24/h2-15,27,29,31H,16-22H2,1H3,(H,32,34)
InChIKeyUWCAFNUDHGFHFA-UHFFFAOYSA-N
MW485.63 g/mol
LogP3.75
Rot. Bonds10

About N-[1-[2-[3-(2-benzylpiperazin-1-yl)-3-oxopropyl]phenoxy]-2-phenylethyl]acetamide

N-[1-[2-[3-(2-benzylpiperazin-1-yl)-3-oxopropyl]phenoxy]-2-phenylethyl]acetamide (PubChem CID 68669015) has the molecular formula C30H35N3O3 and a molecular weight of 485.63 g/mol. Its IUPAC name is N-[1-[2-[3-(2-benzylpiperazin-1-yl)-3-oxopropyl]phenoxy]-2-phenylethyl]acetamide.

Molecular Properties

Compound NameN-[1-[2-[3-(2-benzylpiperazin-1-yl)-3-oxopropyl]phenoxy]-2-phenylethyl]acetamide
PubChem CID68669015
Molecular FormulaC30H35N3O3
Molecular Weight485.63 g/mol
Exact Mass485.27
IUPAC NameN-[1-[2-[3-(2-benzylpiperazin-1-yl)-3-oxopropyl]phenoxy]-2-phenylethyl]acetamide
SMILESCC(=O)NC(Cc1ccccc1)Oc1ccccc1CCC(=O)N1CCNCC1Cc1ccccc1
InChIInChI=1S/C30H35N3O3/c1-23(34)32-29(21-25-12-6-3-7-13-25)36-28-15-9-8-14-26(28)16-17-30(35)33-19-18-31-22-27(33)20-24-10-4-2-5-11-24/h2-15,27,29,31H,16-22H2,1H3,(H,32,34)
InChIKeyUWCAFNUDHGFHFA-UHFFFAOYSA-N
XLogP3.75
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.63
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[1-[2-[3-[2-[(4-hydroxyphenyl)methyl]piperazin-1-yl]-3-oxopropyl]phenyl]-3-phenylpropan-2-yl]acetamide
CID 68669494
N-[3-[2-[2-[3-[(2R)-2-benzylpiperazin-1-yl]-3-oxopropyl]phenoxy]phenyl]propyl]acetamide
CID 24986119
1-[(2R)-2-benzylpiperazin-1-yl]-3-(2-phenoxyphenyl)propan-1-one
CID 16752759
3-(2-benzylphenyl)-1-(2-benzylpiperazin-1-yl)propan-1-one
CID 68669114
N-[2-[2-[2-[3-[2-[(4-hydroxyphenyl)methyl]piperazin-1-yl]-3-oxopropyl]phenoxy]phenyl]ethyl]acetamide
CID 68669130
N-[[2-[2-[3-(2-benzylpiperazin-1-yl)-3-oxopropyl]phenoxy]-4,6-dimethyl-3-pyridinyl]methyl]acetamide
CID 68669827
N-[[2-[2-[3-(2-benzylpiperazin-1-yl)-3-oxopropyl]-5-methylphenoxy]-5-methylphenyl]methyl]acetamide
CID 68669026
1-(2-benzylpiperazin-1-yl)-2-(2-phenoxyphenyl)ethanone
CID 68668878
[4-[[(2R)-1-[3-[2-[2-(2-acetamidoethyl)phenoxy]phenyl]propanoyl]piperazin-2-yl]methyl]phenyl] morpholine-4-carboxylate
CID 59447924
(2S)-2-benzylpiperazine-1-carboxylic acid
CID 141413078
N-[[2-[2-[3-[(2R)-2-benzylpiperazin-1-yl]-3-oxopropyl]-4-methylphenoxy]-5-(trifluoromethyl)phenyl]methyl]acetamide
CID 24986118
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

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[3-(2-benzylpiperazin-1-yl)-3-oxopropyl]phenoxy]-2-phenylethyl]acetamide?
The IUPAC name of N-[1-[2-[3-(2-benzylpiperazin-1-yl)-3-oxopropyl]phenoxy]-2-phenylethyl]acetamide (CID 68669015) is N-[1-[2-[3-(2-benzylpiperazin-1-yl)-3-oxopropyl]phenoxy]-2-phenylethyl]acetamide.
What is the SMILES notation for N-[1-[2-[3-(2-benzylpiperazin-1-yl)-3-oxopropyl]phenoxy]-2-phenylethyl]acetamide?
The canonical SMILES for N-[1-[2-[3-(2-benzylpiperazin-1-yl)-3-oxopropyl]phenoxy]-2-phenylethyl]acetamide is CC(=O)NC(Cc1ccccc1)Oc1ccccc1CCC(=O)N1CCNCC1Cc1ccccc1.
What is the InChIKey of N-[1-[2-[3-(2-benzylpiperazin-1-yl)-3-oxopropyl]phenoxy]-2-phenylethyl]acetamide?
The InChIKey is UWCAFNUDHGFHFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O3/c1-23(34)32-29(21-25-12-6-3-7-13-25)36-28-15-9-8-14-26(28)16-17-30(35)33-19-18-31-22-27(33)20-24-10-4-2-5-11-24/h2-15,27,29,31H,16-22H2,1H3,(H,32,34).
What are the key properties of N-[1-[2-[3-(2-benzylpiperazin-1-yl)-3-oxopropyl]phenoxy]-2-phenylethyl]acetamide?
N-[1-[2-[3-(2-benzylpiperazin-1-yl)-3-oxopropyl]phenoxy]-2-phenylethyl]acetamide has a molecular weight of 485.63 g/mol, XLogP of 3.75, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[3-(2-benzylpiperazin-1-yl)-3-oxopropyl]phenoxy]-2-phenylethyl]acetamide is sourced from PubChem (CID 68669015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).