(2S)-2-[4-(4-acetylphenyl)piperazin-1-yl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide

C28H31N3O3 — CID 41169147

IUPAC(2S)-2-[4-(4-acetylphenyl)piperazin-1-yl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide
SMILESCOc1ccc(C)cc1NC(=O)[C@H](c1ccccc1)N1CCN(c2ccc(C(C)=O)cc2)CC1
InChIInChI=1S/C28H31N3O3/c1-20-9-14-26(34-3)25(19-20)29-28(33)27(23-7-5-4-6-8-23)31-17-15-30(16-18-31)24-12-10-22(11-13-24)21(2)32/h4-14,19,27H,15-18H2,1-3H3,(H,29,33)/t27-/m0/s1
InChIKeyKIMKJLXQDUMLOP-MHZLTWQESA-N
MW457.57 g/mol
LogP4.71
Rot. Bonds7

About (2S)-2-[4-(4-acetylphenyl)piperazin-1-yl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide

(2S)-2-[4-(4-acetylphenyl)piperazin-1-yl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide (PubChem CID 41169147) has the molecular formula C28H31N3O3 and a molecular weight of 457.57 g/mol. Its IUPAC name is (2S)-2-[4-(4-acetylphenyl)piperazin-1-yl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide.

Molecular Properties

Compound Name(2S)-2-[4-(4-acetylphenyl)piperazin-1-yl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide
PubChem CID41169147
Molecular FormulaC28H31N3O3
Molecular Weight457.57 g/mol
Exact Mass457.24
IUPAC Name(2S)-2-[4-(4-acetylphenyl)piperazin-1-yl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide
SMILESCOc1ccc(C)cc1NC(=O)[C@H](c1ccccc1)N1CCN(c2ccc(C(C)=O)cc2)CC1
InChIInChI=1S/C28H31N3O3/c1-20-9-14-26(34-3)25(19-20)29-28(33)27(23-7-5-4-6-8-23)31-17-15-30(16-18-31)24-12-10-22(11-13-24)21(2)32/h4-14,19,27H,15-18H2,1-3H3,(H,29,33)/t27-/m0/s1
InChIKeyKIMKJLXQDUMLOP-MHZLTWQESA-N
XLogP4.71
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.57
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-(2-methoxy-5-methylphenyl)-2-[4-(2-methylphenyl)piperazin-1-yl]-2-phenylacetamide
CID 8726424
2-[(3R)-3-hydroxypyrrolidin-1-yl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide
CID 111332556
N-(3-acetylphenyl)-2-[4-(4-acetylphenyl)piperazin-1-yl]-2-phenylacetamide
CID 55351073
(3S,4S)-1-[2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl]-4-methylpyrrolidine-3-carboxylic acid
CID 122120685
2-(4-benzyl-1,4-diazepan-1-yl)-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide
CID 55505861
(2S)-N-(2-methoxy-5-methylphenyl)-2-phenyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
CID 31910794
(2R)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide
CID 2471626
(2S)-2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide
CID 30723507
N-(2,5-dimethylphenyl)-2-[4-(3-methylphenyl)piperazin-1-yl]-2-phenylacetamide
CID 55471163
(2S)-2-[4-(4-acetylphenyl)piperazin-1-yl]-N-cyclopropyl-2-phenylacetamide
CID 9029338
(2R)-N-(3-chloro-4-methoxyphenyl)-2-phenyl-2-(4-phenylpiperazin-1-yl)acetamide
CID 2549166
2-[4-(benzenesulfonamido)piperidin-1-yl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide
CID 55499047

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(4-acetylphenyl)piperazin-1-yl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide?
The IUPAC name of (2S)-2-[4-(4-acetylphenyl)piperazin-1-yl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide (CID 41169147) is (2S)-2-[4-(4-acetylphenyl)piperazin-1-yl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide.
What is the SMILES notation for (2S)-2-[4-(4-acetylphenyl)piperazin-1-yl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide?
The canonical SMILES for (2S)-2-[4-(4-acetylphenyl)piperazin-1-yl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide is COc1ccc(C)cc1NC(=O)[C@H](c1ccccc1)N1CCN(c2ccc(C(C)=O)cc2)CC1.
What is the InChIKey of (2S)-2-[4-(4-acetylphenyl)piperazin-1-yl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide?
The InChIKey is KIMKJLXQDUMLOP-MHZLTWQESA-N. The full InChI is InChI=1S/C28H31N3O3/c1-20-9-14-26(34-3)25(19-20)29-28(33)27(23-7-5-4-6-8-23)31-17-15-30(16-18-31)24-12-10-22(11-13-24)21(2)32/h4-14,19,27H,15-18H2,1-3H3,(H,29,33)/t27-/m0/s1.
What are the key properties of (2S)-2-[4-(4-acetylphenyl)piperazin-1-yl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide?
(2S)-2-[4-(4-acetylphenyl)piperazin-1-yl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide has a molecular weight of 457.57 g/mol, XLogP of 4.71, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(4-acetylphenyl)piperazin-1-yl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide is sourced from PubChem (CID 41169147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).