[2,4-dimethyl-5-[[4-(2-methylphenyl)piperazin-1-yl]methyl]phenyl]-[1-(2-methylphenyl)piperidin-4-yl]methanone

C33H41N3O — CID 159353323

IUPAC[2,4-dimethyl-5-[[4-(2-methylphenyl)piperazin-1-yl]methyl]phenyl]-[1-(2-methylphenyl)piperidin-4-yl]methanone
SMILESCc1cc(C)c(C(=O)C2CCN(c3ccccc3C)CC2)cc1CN1CCN(c2ccccc2C)CC1
InChIInChI=1S/C33H41N3O/c1-24-9-5-7-11-31(24)35-15-13-28(14-16-35)33(37)30-22-29(26(3)21-27(30)4)23-34-17-19-36(20-18-34)32-12-8-6-10-25(32)2/h5-12,21-22,28H,13-20,23H2,1-4H3
InChIKeyLHPJKVHVMGKGJO-UHFFFAOYSA-N
MW495.71 g/mol
LogP6.34
Rot. Bonds6

About [2,4-dimethyl-5-[[4-(2-methylphenyl)piperazin-1-yl]methyl]phenyl]-[1-(2-methylphenyl)piperidin-4-yl]methanone

[2,4-dimethyl-5-[[4-(2-methylphenyl)piperazin-1-yl]methyl]phenyl]-[1-(2-methylphenyl)piperidin-4-yl]methanone (PubChem CID 159353323) has the molecular formula C33H41N3O and a molecular weight of 495.71 g/mol. Its IUPAC name is [2,4-dimethyl-5-[[4-(2-methylphenyl)piperazin-1-yl]methyl]phenyl]-[1-(2-methylphenyl)piperidin-4-yl]methanone.

Molecular Properties

Compound Name[2,4-dimethyl-5-[[4-(2-methylphenyl)piperazin-1-yl]methyl]phenyl]-[1-(2-methylphenyl)piperidin-4-yl]methanone
PubChem CID159353323
Molecular FormulaC33H41N3O
Molecular Weight495.71 g/mol
Exact Mass495.32
IUPAC Name[2,4-dimethyl-5-[[4-(2-methylphenyl)piperazin-1-yl]methyl]phenyl]-[1-(2-methylphenyl)piperidin-4-yl]methanone
SMILESCc1cc(C)c(C(=O)C2CCN(c3ccccc3C)CC2)cc1CN1CCN(c2ccccc2C)CC1
InChIInChI=1S/C33H41N3O/c1-24-9-5-7-11-31(24)35-15-13-28(14-16-35)33(37)30-22-29(26(3)21-27(30)4)23-34-17-19-36(20-18-34)32-12-8-6-10-25(32)2/h5-12,21-22,28H,13-20,23H2,1-4H3
InChIKeyLHPJKVHVMGKGJO-UHFFFAOYSA-N
XLogP6.34
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.71
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[5-[[4-[2-(1-aminoethenyl)phenyl]piperazin-1-yl]methyl]-2,4-dimethylphenyl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 134514041
5-[[1-(2-chlorophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoic acid
CID 158693465
4-[[4-(2-methylphenyl)piperazin-1-yl]methyl]benzoic acid
CID 23964120
1-(3,4-difluorophenyl)-4-[2,4-dimethyl-5-[[4-(2-methylphenyl)piperazin-1-yl]methyl]benzoyl]piperazin-2-one
CID 142349275
2-[4-[[5-[(2S)-4-(2-cyanophenyl)-2-methylpiperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperazin-1-yl]benzonitrile
CID 134499885
2-[4-(2-methylphenyl)piperazin-1-yl]acetamide
CID 3088677
2-[4-[5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-2,4-dimethylbenzoyl]piperazin-1-yl]-N-methylbenzamide
CID 134499278
[4-(2-ethynylphenyl)piperazin-1-yl]-[5-[[4-(3-ethynyl-2-pyridinyl)piperazin-1-yl]methyl]-2,4-dimethylphenyl]methanone
CID 142349037
1-[[2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 91838509
2-[[(3S)-1-[5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-2,4-dimethylbenzoyl]pyrrolidin-3-yl]amino]benzonitrile
CID 134513705
1-[(2-methylphenyl)methyl]piperidine-4-carbohydrazide
CID 54793639
(1S,2S,3R,4S)-3-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 98188215

Frequently Asked Questions

What is the IUPAC name of [2,4-dimethyl-5-[[4-(2-methylphenyl)piperazin-1-yl]methyl]phenyl]-[1-(2-methylphenyl)piperidin-4-yl]methanone?
The IUPAC name of [2,4-dimethyl-5-[[4-(2-methylphenyl)piperazin-1-yl]methyl]phenyl]-[1-(2-methylphenyl)piperidin-4-yl]methanone (CID 159353323) is [2,4-dimethyl-5-[[4-(2-methylphenyl)piperazin-1-yl]methyl]phenyl]-[1-(2-methylphenyl)piperidin-4-yl]methanone.
What is the SMILES notation for [2,4-dimethyl-5-[[4-(2-methylphenyl)piperazin-1-yl]methyl]phenyl]-[1-(2-methylphenyl)piperidin-4-yl]methanone?
The canonical SMILES for [2,4-dimethyl-5-[[4-(2-methylphenyl)piperazin-1-yl]methyl]phenyl]-[1-(2-methylphenyl)piperidin-4-yl]methanone is Cc1cc(C)c(C(=O)C2CCN(c3ccccc3C)CC2)cc1CN1CCN(c2ccccc2C)CC1.
What is the InChIKey of [2,4-dimethyl-5-[[4-(2-methylphenyl)piperazin-1-yl]methyl]phenyl]-[1-(2-methylphenyl)piperidin-4-yl]methanone?
The InChIKey is LHPJKVHVMGKGJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N3O/c1-24-9-5-7-11-31(24)35-15-13-28(14-16-35)33(37)30-22-29(26(3)21-27(30)4)23-34-17-19-36(20-18-34)32-12-8-6-10-25(32)2/h5-12,21-22,28H,13-20,23H2,1-4H3.
What are the key properties of [2,4-dimethyl-5-[[4-(2-methylphenyl)piperazin-1-yl]methyl]phenyl]-[1-(2-methylphenyl)piperidin-4-yl]methanone?
[2,4-dimethyl-5-[[4-(2-methylphenyl)piperazin-1-yl]methyl]phenyl]-[1-(2-methylphenyl)piperidin-4-yl]methanone has a molecular weight of 495.71 g/mol, XLogP of 6.34, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-dimethyl-5-[[4-(2-methylphenyl)piperazin-1-yl]methyl]phenyl]-[1-(2-methylphenyl)piperidin-4-yl]methanone is sourced from PubChem (CID 159353323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).