N-[(2S)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide

C25H33N3O2 — CID 2109061

IUPACN-[(2S)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
SMILESCc1cccc(C(=O)N[C@H](C(=O)N2CCN(c3cccc(C)c3C)CC2)C(C)C)c1
InChIInChI=1S/C25H33N3O2/c1-17(2)23(26-24(29)21-10-6-8-18(3)16-21)25(30)28-14-12-27(13-15-28)22-11-7-9-19(4)20(22)5/h6-11,16-17,23H,12-15H2,1-5H3,(H,26,29)/t23-/m0/s1
InChIKeyVKAXECQGEWYVHI-QHCPKHFHSA-N
MW407.56 g/mol
LogP3.72
Rot. Bonds5

About N-[(2S)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide

N-[(2S)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide (PubChem CID 2109061) has the molecular formula C25H33N3O2 and a molecular weight of 407.56 g/mol. Its IUPAC name is N-[(2S)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
PubChem CID2109061
Molecular FormulaC25H33N3O2
Molecular Weight407.56 g/mol
Exact Mass407.26
IUPAC NameN-[(2S)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
SMILESCc1cccc(C(=O)N[C@H](C(=O)N2CCN(c3cccc(C)c3C)CC2)C(C)C)c1
InChIInChI=1S/C25H33N3O2/c1-17(2)23(26-24(29)21-10-6-8-18(3)16-21)25(30)28-14-12-27(13-15-28)22-11-7-9-19(4)20(22)5/h6-11,16-17,23H,12-15H2,1-5H3,(H,26,29)/t23-/m0/s1
InChIKeyVKAXECQGEWYVHI-QHCPKHFHSA-N
XLogP3.72
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2S)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-methylbenzamide
CID 87040086
N-[(2R)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 40652874
N-[(2S)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 7997587
N-[1-(azepan-1-yl)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
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3-methyl-N-(3-methyl-1-morpholin-4-yl-1-oxobutan-2-yl)benzamide
CID 51149588
N-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide;hydrochloride
CID 119414689
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-methylpropan-1-one
CID 897293
N-[(2S)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 31611312
N-[(2S)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenoxyacetamide
CID 9271077
3-methyl-N-[3-methyl-1-oxo-1-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]butan-2-yl]benzamide
CID 55451749
[(2S,3S)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-methyl-1-oxopentan-2-yl]urea
CID 7918845
[1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-methyl-1-oxopentan-2-yl]urea
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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide?
The IUPAC name of N-[(2S)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide (CID 2109061) is N-[(2S)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide.
What is the SMILES notation for N-[(2S)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide?
The canonical SMILES for N-[(2S)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide is Cc1cccc(C(=O)N[C@H](C(=O)N2CCN(c3cccc(C)c3C)CC2)C(C)C)c1.
What is the InChIKey of N-[(2S)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide?
The InChIKey is VKAXECQGEWYVHI-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H33N3O2/c1-17(2)23(26-24(29)21-10-6-8-18(3)16-21)25(30)28-14-12-27(13-15-28)22-11-7-9-19(4)20(22)5/h6-11,16-17,23H,12-15H2,1-5H3,(H,26,29)/t23-/m0/s1.
What are the key properties of N-[(2S)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide?
N-[(2S)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide has a molecular weight of 407.56 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide is sourced from PubChem (CID 2109061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).