N-[(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide

C24H32N3O2+ — CID 9041454

IUPACN-[(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)N[C@H](C(=O)N1CC[NH+](Cc2ccccc2)CC1)C(C)C
InChIInChI=1S/C24H31N3O2/c1-18(2)22(25-23(28)21-12-8-7-9-19(21)3)24(29)27-15-13-26(14-16-27)17-20-10-5-4-6-11-20/h4-12,18,22H,13-17H2,1-3H3,(H,25,28)/p+1/t22-/m0/s1
InChIKeyCYVCYGYIDSCQIN-QFIPXVFZSA-O
MW394.54 g/mol
LogP1.68
Rot. Bonds6

About N-[(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide

N-[(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide (PubChem CID 9041454) has the molecular formula C24H32N3O2+ and a molecular weight of 394.54 g/mol. Its IUPAC name is N-[(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
PubChem CID9041454
Molecular FormulaC24H32N3O2+
Molecular Weight394.54 g/mol
Exact Mass394.25
IUPAC NameN-[(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)N[C@H](C(=O)N1CC[NH+](Cc2ccccc2)CC1)C(C)C
InChIInChI=1S/C24H31N3O2/c1-18(2)22(25-23(28)21-12-8-7-9-19(21)3)24(29)27-15-13-26(14-16-27)17-20-10-5-4-6-11-20/h4-12,18,22H,13-17H2,1-3H3,(H,25,28)/p+1/t22-/m0/s1
InChIKeyCYVCYGYIDSCQIN-QFIPXVFZSA-O
XLogP1.68
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze N-[(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide with MolForge

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Launch Full Analysis

Related Compounds

N-[(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide
CID 9041445
N-[1-(4-benzylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 46523708
N-[(2S)-1-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 30457115
methyl 1-[3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]piperidine-4-carboxylate
CID 78779880
2-methyl-N-[(2S)-3-methyl-1-oxo-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]butan-2-yl]benzamide
CID 9226292
N-[(2S)-1-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide
CID 9183315
N-[(2S)-3-methyl-1-oxo-1-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]butan-2-yl]-2-phenylacetamide
CID 9181064
N-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide;hydrochloride
CID 119415508
ethyl 1-[3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]piperidine-4-carboxylate
CID 78780374
N-[(2S)-3-methyl-1-oxo-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]butan-2-yl]thiophene-2-carboxamide
CID 9226653
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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide?
The IUPAC name of N-[(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide (CID 9041454) is N-[(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide.
What is the SMILES notation for N-[(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide?
The canonical SMILES for N-[(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide is Cc1ccccc1C(=O)N[C@H](C(=O)N1CC[NH+](Cc2ccccc2)CC1)C(C)C.
What is the InChIKey of N-[(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide?
The InChIKey is CYVCYGYIDSCQIN-QFIPXVFZSA-O. The full InChI is InChI=1S/C24H31N3O2/c1-18(2)22(25-23(28)21-12-8-7-9-19(21)3)24(29)27-15-13-26(14-16-27)17-20-10-5-4-6-11-20/h4-12,18,22H,13-17H2,1-3H3,(H,25,28)/p+1/t22-/m0/s1.
What are the key properties of N-[(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide?
N-[(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide has a molecular weight of 394.54 g/mol, XLogP of 1.68, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide is sourced from PubChem (CID 9041454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).