2-methyl-N-[(2S)-3-methyl-1-oxo-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]butan-2-yl]benzamide

C23H30N4O2 — CID 9226292

IUPAC2-methyl-N-[(2S)-3-methyl-1-oxo-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]butan-2-yl]benzamide
SMILESCc1ccccc1C(=O)N[C@H](C(=O)N1CCN(Cc2ccncc2)CC1)C(C)C
InChIInChI=1S/C23H30N4O2/c1-17(2)21(25-22(28)20-7-5-4-6-18(20)3)23(29)27-14-12-26(13-15-27)16-19-8-10-24-11-9-19/h4-11,17,21H,12-16H2,1-3H3,(H,25,28)/t21-/m0/s1
InChIKeyVKROFVIVTUFEJU-NRFANRHFSA-N
MW394.52 g/mol
LogP2.49
Rot. Bonds6

About 2-methyl-N-[(2S)-3-methyl-1-oxo-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]butan-2-yl]benzamide

2-methyl-N-[(2S)-3-methyl-1-oxo-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]butan-2-yl]benzamide (PubChem CID 9226292) has the molecular formula C23H30N4O2 and a molecular weight of 394.52 g/mol. Its IUPAC name is 2-methyl-N-[(2S)-3-methyl-1-oxo-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]butan-2-yl]benzamide.

Molecular Properties

Compound Name2-methyl-N-[(2S)-3-methyl-1-oxo-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]butan-2-yl]benzamide
PubChem CID9226292
Molecular FormulaC23H30N4O2
Molecular Weight394.52 g/mol
Exact Mass394.24
IUPAC Name2-methyl-N-[(2S)-3-methyl-1-oxo-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]butan-2-yl]benzamide
SMILESCc1ccccc1C(=O)N[C@H](C(=O)N1CCN(Cc2ccncc2)CC1)C(C)C
InChIInChI=1S/C23H30N4O2/c1-17(2)21(25-22(28)20-7-5-4-6-18(20)3)23(29)27-14-12-26(13-15-27)16-19-8-10-24-11-9-19/h4-11,17,21H,12-16H2,1-3H3,(H,25,28)/t21-/m0/s1
InChIKeyVKROFVIVTUFEJU-NRFANRHFSA-N
XLogP2.49
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(4-benzylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 46523708
2-methyl-N-[(2S)-3-methyl-1-oxo-1-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-2-yl]benzamide
CID 30214326
2-methyl-N-[(2R)-3-methyl-1-oxo-1-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-2-yl]benzamide
CID 30214324
[1-(4-benzylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamic acid
CID 22016527
N-[(2S)-1-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 30457115
N-[1-(4-benzylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 4801675
N-[1-(4-benzylpiperazin-1-yl)-1-oxopentan-2-yl]-2-methylbenzamide
CID 42702868
N-[(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 9041454
N-[(2R)-3-methyl-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-1-oxobutan-2-yl]acetamide
CID 8641727
4-fluoro-N-[(2S)-3-methyl-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-1-oxobutan-2-yl]benzamide
CID 9162523
N-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide;hydrochloride
CID 119415508
methyl 1-[3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]piperidine-4-carboxylate
CID 78779880

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(2S)-3-methyl-1-oxo-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]butan-2-yl]benzamide?
The IUPAC name of 2-methyl-N-[(2S)-3-methyl-1-oxo-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]butan-2-yl]benzamide (CID 9226292) is 2-methyl-N-[(2S)-3-methyl-1-oxo-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]butan-2-yl]benzamide.
What is the SMILES notation for 2-methyl-N-[(2S)-3-methyl-1-oxo-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]butan-2-yl]benzamide?
The canonical SMILES for 2-methyl-N-[(2S)-3-methyl-1-oxo-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]butan-2-yl]benzamide is Cc1ccccc1C(=O)N[C@H](C(=O)N1CCN(Cc2ccncc2)CC1)C(C)C.
What is the InChIKey of 2-methyl-N-[(2S)-3-methyl-1-oxo-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]butan-2-yl]benzamide?
The InChIKey is VKROFVIVTUFEJU-NRFANRHFSA-N. The full InChI is InChI=1S/C23H30N4O2/c1-17(2)21(25-22(28)20-7-5-4-6-18(20)3)23(29)27-14-12-26(13-15-27)16-19-8-10-24-11-9-19/h4-11,17,21H,12-16H2,1-3H3,(H,25,28)/t21-/m0/s1.
What are the key properties of 2-methyl-N-[(2S)-3-methyl-1-oxo-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]butan-2-yl]benzamide?
2-methyl-N-[(2S)-3-methyl-1-oxo-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]butan-2-yl]benzamide has a molecular weight of 394.52 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(2S)-3-methyl-1-oxo-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]butan-2-yl]benzamide is sourced from PubChem (CID 9226292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).