1-[2-tert-butyl-4-[(4-chloro-3-methylphenyl)methyl]piperazin-1-yl]-2-piperidin-4-ylethanone

C23H36ClN3O — CID 142235607

IUPAC1-[2-tert-butyl-4-[(4-chloro-3-methylphenyl)methyl]piperazin-1-yl]-2-piperidin-4-ylethanone
SMILESCc1cc(CN2CCN(C(=O)CC3CCNCC3)C(C(C)(C)C)C2)ccc1Cl
InChIInChI=1S/C23H36ClN3O/c1-17-13-19(5-6-20(17)24)15-26-11-12-27(21(16-26)23(2,3)4)22(28)14-18-7-9-25-10-8-18/h5-6,13,18,21,25H,7-12,14-16H2,1-4H3
InChIKeyXPXMBIASOSSEPV-UHFFFAOYSA-N
MW406.01 g/mol
LogP4.10
Rot. Bonds4

About 1-[2-tert-butyl-4-[(4-chloro-3-methylphenyl)methyl]piperazin-1-yl]-2-piperidin-4-ylethanone

1-[2-tert-butyl-4-[(4-chloro-3-methylphenyl)methyl]piperazin-1-yl]-2-piperidin-4-ylethanone (PubChem CID 142235607) has the molecular formula C23H36ClN3O and a molecular weight of 406.01 g/mol. Its IUPAC name is 1-[2-tert-butyl-4-[(4-chloro-3-methylphenyl)methyl]piperazin-1-yl]-2-piperidin-4-ylethanone.

Molecular Properties

Compound Name1-[2-tert-butyl-4-[(4-chloro-3-methylphenyl)methyl]piperazin-1-yl]-2-piperidin-4-ylethanone
PubChem CID142235607
Molecular FormulaC23H36ClN3O
Molecular Weight406.01 g/mol
Exact Mass405.25
IUPAC Name1-[2-tert-butyl-4-[(4-chloro-3-methylphenyl)methyl]piperazin-1-yl]-2-piperidin-4-ylethanone
SMILESCc1cc(CN2CCN(C(=O)CC3CCNCC3)C(C(C)(C)C)C2)ccc1Cl
InChIInChI=1S/C23H36ClN3O/c1-17-13-19(5-6-20(17)24)15-26-11-12-27(21(16-26)23(2,3)4)22(28)14-18-7-9-25-10-8-18/h5-6,13,18,21,25H,7-12,14-16H2,1-4H3
InChIKeyXPXMBIASOSSEPV-UHFFFAOYSA-N
XLogP4.10
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.01
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[2-tert-butyl-4-[(4-chloro-3-methylphenyl)methyl]piperazin-1-yl]-2-piperidin-4-ylethanone with MolForge

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Related Compounds

1-[2-tert-butyl-4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-2-piperidin-4-ylethanone;ethane
CID 142219763
[4-[(2S)-2-tert-butyl-4-[(3,4-dichlorophenyl)methyl]piperazine-1-carbonyl]oxypiperidin-1-yl]-methylborinic acid;[4-[2-[(2S)-2-tert-butylpiperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-methylborinic acid
CID 158420188
1-[(2R)-4-benzyl-2-methylpiperazin-1-yl]-2-piperidin-4-ylethanone
CID 119886406
1-[4-[bis(4-fluorophenyl)methyl]-2-tert-butylpiperazin-1-yl]-2-piperidin-4-ylethanone
CID 20794499
4-[2-[(2S)-2-tert-butyl-4-[[2-(3,4-dichlorophenyl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide
CID 10280648
2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[[5-(4-chloro-3-iodophenyl)-2-pyridinyl]methyl]piperazin-1-yl]ethanone
CID 70879450
2-(4-chloro-3-methylphenyl)-1-piperazin-1-ylethanone
CID 82511840
1-[2-tert-butyl-4-[(5-ethyl-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-2-piperidin-4-ylethanone
CID 142220142
1-[(3-chloro-4-methylphenyl)methyl]piperazine
CID 63195406
2-[1-[(3-chloro-4-methylphenyl)methyl]piperidin-3-yl]-2-methylpropanoic acid
CID 106819036
1-[4-[(3-chloro-4-methylphenyl)methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 129255637
1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-one
CID 59534346

Frequently Asked Questions

What is the IUPAC name of 1-[2-tert-butyl-4-[(4-chloro-3-methylphenyl)methyl]piperazin-1-yl]-2-piperidin-4-ylethanone?
The IUPAC name of 1-[2-tert-butyl-4-[(4-chloro-3-methylphenyl)methyl]piperazin-1-yl]-2-piperidin-4-ylethanone (CID 142235607) is 1-[2-tert-butyl-4-[(4-chloro-3-methylphenyl)methyl]piperazin-1-yl]-2-piperidin-4-ylethanone.
What is the SMILES notation for 1-[2-tert-butyl-4-[(4-chloro-3-methylphenyl)methyl]piperazin-1-yl]-2-piperidin-4-ylethanone?
The canonical SMILES for 1-[2-tert-butyl-4-[(4-chloro-3-methylphenyl)methyl]piperazin-1-yl]-2-piperidin-4-ylethanone is Cc1cc(CN2CCN(C(=O)CC3CCNCC3)C(C(C)(C)C)C2)ccc1Cl.
What is the InChIKey of 1-[2-tert-butyl-4-[(4-chloro-3-methylphenyl)methyl]piperazin-1-yl]-2-piperidin-4-ylethanone?
The InChIKey is XPXMBIASOSSEPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36ClN3O/c1-17-13-19(5-6-20(17)24)15-26-11-12-27(21(16-26)23(2,3)4)22(28)14-18-7-9-25-10-8-18/h5-6,13,18,21,25H,7-12,14-16H2,1-4H3.
What are the key properties of 1-[2-tert-butyl-4-[(4-chloro-3-methylphenyl)methyl]piperazin-1-yl]-2-piperidin-4-ylethanone?
1-[2-tert-butyl-4-[(4-chloro-3-methylphenyl)methyl]piperazin-1-yl]-2-piperidin-4-ylethanone has a molecular weight of 406.01 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-tert-butyl-4-[(4-chloro-3-methylphenyl)methyl]piperazin-1-yl]-2-piperidin-4-ylethanone is sourced from PubChem (CID 142235607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).