(2S)-2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-N-(2,5-dimethylphenyl)-2-phenylacetamide

C30H36N4O2 — CID 30102769

IUPAC(2S)-2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-N-(2,5-dimethylphenyl)-2-phenylacetamide
SMILESCc1ccc(C)c(NC(=O)[C@H](c2ccccc2)N2CCN(CC(=O)Nc3c(C)cccc3C)CC2)c1
InChIInChI=1S/C30H36N4O2/c1-21-13-14-22(2)26(19-21)31-30(36)29(25-11-6-5-7-12-25)34-17-15-33(16-18-34)20-27(35)32-28-23(3)9-8-10-24(28)4/h5-14,19,29H,15-18,20H2,1-4H3,(H,31,36)(H,32,35)/t29-/m0/s1
InChIKeyVYUGRDIOCOQMGJ-LJAQVGFWSA-N
MW484.64 g/mol
LogP4.86
Rot. Bonds7

About (2S)-2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-N-(2,5-dimethylphenyl)-2-phenylacetamide

(2S)-2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-N-(2,5-dimethylphenyl)-2-phenylacetamide (PubChem CID 30102769) has the molecular formula C30H36N4O2 and a molecular weight of 484.64 g/mol. Its IUPAC name is (2S)-2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-N-(2,5-dimethylphenyl)-2-phenylacetamide.

Molecular Properties

Compound Name(2S)-2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-N-(2,5-dimethylphenyl)-2-phenylacetamide
PubChem CID30102769
Molecular FormulaC30H36N4O2
Molecular Weight484.64 g/mol
Exact Mass484.28
IUPAC Name(2S)-2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-N-(2,5-dimethylphenyl)-2-phenylacetamide
SMILESCc1ccc(C)c(NC(=O)[C@H](c2ccccc2)N2CCN(CC(=O)Nc3c(C)cccc3C)CC2)c1
InChIInChI=1S/C30H36N4O2/c1-21-13-14-22(2)26(19-21)31-30(36)29(25-11-6-5-7-12-25)34-17-15-33(16-18-34)20-27(35)32-28-23(3)9-8-10-24(28)4/h5-14,19,29H,15-18,20H2,1-4H3,(H,31,36)(H,32,35)/t29-/m0/s1
InChIKeyVYUGRDIOCOQMGJ-LJAQVGFWSA-N
XLogP4.86
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.64
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-N-(2,5-dimethylphenyl)-2-phenylacetamide with MolForge

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Related Compounds

(2R)-2-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]-N-(2,5-dimethylphenyl)-2-phenylacetamide
CID 9360237
N-(2,5-dimethylphenyl)-2-[4-(3-methylphenyl)piperazin-1-yl]-2-phenylacetamide
CID 55471163
N-(2,5-dimethylphenyl)-2-[4-(2-hydroxyphenyl)piperazin-1-yl]-2-phenylacetamide
CID 42912002
N-(2,6-dimethylphenyl)-2-[4-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]piperazin-1-yl]acetamide
CID 9435748
2-(4-benzhydrylpiperazin-1-yl)-N-(2-hydroxy-5-methylphenyl)acetamide
CID 10432016
(2R)-2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-N-(2,5-dimethylphenyl)-2-phenylacetamide
CID 9361176
(2S)-N-benzhydryl-2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]propanamide
CID 30955884
N-(2,5-dimethylphenyl)-2-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazin-1-yl]propanamide
CID 55432044
2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 15143638
N-(2,6-dimethylphenyl)-2-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]acetamide
CID 45281353
1-[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]-N-phenylpiperidine-4-carboxamide
CID 41227219
1-[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]-N-phenylpiperidine-4-carboxamide
CID 41227222

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-N-(2,5-dimethylphenyl)-2-phenylacetamide?
The IUPAC name of (2S)-2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-N-(2,5-dimethylphenyl)-2-phenylacetamide (CID 30102769) is (2S)-2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-N-(2,5-dimethylphenyl)-2-phenylacetamide.
What is the SMILES notation for (2S)-2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-N-(2,5-dimethylphenyl)-2-phenylacetamide?
The canonical SMILES for (2S)-2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-N-(2,5-dimethylphenyl)-2-phenylacetamide is Cc1ccc(C)c(NC(=O)[C@H](c2ccccc2)N2CCN(CC(=O)Nc3c(C)cccc3C)CC2)c1.
What is the InChIKey of (2S)-2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-N-(2,5-dimethylphenyl)-2-phenylacetamide?
The InChIKey is VYUGRDIOCOQMGJ-LJAQVGFWSA-N. The full InChI is InChI=1S/C30H36N4O2/c1-21-13-14-22(2)26(19-21)31-30(36)29(25-11-6-5-7-12-25)34-17-15-33(16-18-34)20-27(35)32-28-23(3)9-8-10-24(28)4/h5-14,19,29H,15-18,20H2,1-4H3,(H,31,36)(H,32,35)/t29-/m0/s1.
What are the key properties of (2S)-2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-N-(2,5-dimethylphenyl)-2-phenylacetamide?
(2S)-2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-N-(2,5-dimethylphenyl)-2-phenylacetamide has a molecular weight of 484.64 g/mol, XLogP of 4.86, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-N-(2,5-dimethylphenyl)-2-phenylacetamide is sourced from PubChem (CID 30102769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).