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

C23H29N3O2 — CID 87040086

IUPACN-[(2S)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-methylbenzamide
SMILESCc1cccc(C(=O)N[C@@H](C)C(=O)N2CCN(c3cccc(C)c3C)CC2)c1
InChIInChI=1S/C23H29N3O2/c1-16-7-5-9-20(15-16)22(27)24-19(4)23(28)26-13-11-25(12-14-26)21-10-6-8-17(2)18(21)3/h5-10,15,19H,11-14H2,1-4H3,(H,24,27)/t19-/m0/s1
InChIKeyZUWNDRBXYKVHSK-IBGZPJMESA-N
MW379.50 g/mol
LogP3.08
Rot. Bonds4

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

N-[(2S)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-methylbenzamide (PubChem CID 87040086) has the molecular formula C23H29N3O2 and a molecular weight of 379.50 g/mol. Its IUPAC name is N-[(2S)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-methylbenzamide
PubChem CID87040086
Molecular FormulaC23H29N3O2
Molecular Weight379.50 g/mol
Exact Mass379.23
IUPAC NameN-[(2S)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-methylbenzamide
SMILESCc1cccc(C(=O)N[C@@H](C)C(=O)N2CCN(c3cccc(C)c3C)CC2)c1
InChIInChI=1S/C23H29N3O2/c1-16-7-5-9-20(15-16)22(27)24-19(4)23(28)26-13-11-25(12-14-26)21-10-6-8-17(2)18(21)3/h5-10,15,19H,11-14H2,1-4H3,(H,24,27)/t19-/m0/s1
InChIKeyZUWNDRBXYKVHSK-IBGZPJMESA-N
XLogP3.08
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2S)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 2109061
3-methyl-N-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]benzamide
CID 47337226
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(methylamino)propan-1-one
CID 60719002
2-chloro-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]propan-1-one
CID 43243118
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-methylpropan-1-one
CID 897293
N-[(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-methylbenzamide
CID 55943815
N-butan-2-yl-4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]benzamide
CID 109044078
1-N,3-N-bis[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]benzene-1,3-dicarboxamide
CID 11090985
3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-methyl-3-oxopropanoic acid
CID 114897065
N-[(2S)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 7997587
N-[(2R)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 40652874
N-[1-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-methylbenzamide
CID 55886187

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-methylbenzamide?
The IUPAC name of N-[(2S)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-methylbenzamide (CID 87040086) is N-[(2S)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-methylbenzamide.
What is the SMILES notation for N-[(2S)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-methylbenzamide?
The canonical SMILES for N-[(2S)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-methylbenzamide is Cc1cccc(C(=O)N[C@@H](C)C(=O)N2CCN(c3cccc(C)c3C)CC2)c1.
What is the InChIKey of N-[(2S)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-methylbenzamide?
The InChIKey is ZUWNDRBXYKVHSK-IBGZPJMESA-N. The full InChI is InChI=1S/C23H29N3O2/c1-16-7-5-9-20(15-16)22(27)24-19(4)23(28)26-13-11-25(12-14-26)21-10-6-8-17(2)18(21)3/h5-10,15,19H,11-14H2,1-4H3,(H,24,27)/t19-/m0/s1.
What are the key properties of N-[(2S)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-methylbenzamide?
N-[(2S)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-methylbenzamide has a molecular weight of 379.50 g/mol, XLogP of 3.08, 4 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]-1-oxopropan-2-yl]-3-methylbenzamide is sourced from PubChem (CID 87040086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).