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

C25H33N3O3 — CID 40652874

IUPACN-[(2R)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)N[C@@H](C(=O)N2CCN(c3cccc(C)c3C)CC2)C(C)C)cc1
InChIInChI=1S/C25H33N3O3/c1-17(2)23(26-24(29)20-9-11-21(31-5)12-10-20)25(30)28-15-13-27(14-16-28)22-8-6-7-18(3)19(22)4/h6-12,17,23H,13-16H2,1-5H3,(H,26,29)/t23-/m1/s1
InChIKeyVRCRAZGMIZZHBW-HSZRJFAPSA-N
MW423.56 g/mol
LogP3.42
Rot. Bonds6

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

N-[(2R)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide (PubChem CID 40652874) has the molecular formula C25H33N3O3 and a molecular weight of 423.56 g/mol. Its IUPAC name is N-[(2R)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[(2R)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
PubChem CID40652874
Molecular FormulaC25H33N3O3
Molecular Weight423.56 g/mol
Exact Mass423.25
IUPAC NameN-[(2R)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)N[C@@H](C(=O)N2CCN(c3cccc(C)c3C)CC2)C(C)C)cc1
InChIInChI=1S/C25H33N3O3/c1-17(2)23(26-24(29)20-9-11-21(31-5)12-10-20)25(30)28-15-13-27(14-16-28)22-8-6-7-18(3)19(22)4/h6-12,17,23H,13-16H2,1-5H3,(H,26,29)/t23-/m1/s1
InChIKeyVRCRAZGMIZZHBW-HSZRJFAPSA-N
XLogP3.42
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 7997587
N-[(2S)-1-[4-(2-hydroxyphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 7765651
N-[(2S)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 2109061
4-methoxy-N-[(2S)-3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl]benzamide
CID 7997539
ethyl 4-[(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]piperazine-1-carboxylate
CID 40742327
N-[(2S)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenoxyacetamide
CID 9271077
4-tert-butyl-N-[(2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 55944109
4-fluoro-N-[(2S)-1-[4-(3-methoxyphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 9268556
4-chloro-N-[1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 55918148
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-methylpropan-1-one
CID 897293
N-butan-2-yl-4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]benzamide
CID 109044078
[(2S,3S)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-methyl-1-oxopentan-2-yl]urea
CID 7918845

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide?
The IUPAC name of N-[(2R)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide (CID 40652874) is N-[(2R)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide.
What is the SMILES notation for N-[(2R)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide?
The canonical SMILES for N-[(2R)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide is COc1ccc(C(=O)N[C@@H](C(=O)N2CCN(c3cccc(C)c3C)CC2)C(C)C)cc1.
What is the InChIKey of N-[(2R)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide?
The InChIKey is VRCRAZGMIZZHBW-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H33N3O3/c1-17(2)23(26-24(29)20-9-11-21(31-5)12-10-20)25(30)28-15-13-27(14-16-28)22-8-6-7-18(3)19(22)4/h6-12,17,23H,13-16H2,1-5H3,(H,26,29)/t23-/m1/s1.
What are the key properties of N-[(2R)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide?
N-[(2R)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide has a molecular weight of 423.56 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide is sourced from PubChem (CID 40652874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).