1-[2-tert-butyl-4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-2-piperidin-4-ylethanone;ethane

C24H39Cl2N3O — CID 142219763

IUPAC1-[2-tert-butyl-4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-2-piperidin-4-ylethanone;ethane
SMILESCC.CC(C)(C)C1CN(Cc2ccc(Cl)c(Cl)c2)CCN1C(=O)CC1CCNCC1
InChIInChI=1S/C22H33Cl2N3O.C2H6/c1-22(2,3)20-15-26(14-17-4-5-18(23)19(24)12-17)10-11-27(20)21(28)13-16-6-8-25-9-7-16;1-2/h4-5,12,16,20,25H,6-11,13-15H2,1-3H3;1-2H3
InChIKeyIBKZWYGVSKSVKL-UHFFFAOYSA-N
MW456.50 g/mol
LogP5.47
Rot. Bonds4

About 1-[2-tert-butyl-4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-2-piperidin-4-ylethanone;ethane

1-[2-tert-butyl-4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-2-piperidin-4-ylethanone;ethane (PubChem CID 142219763) has the molecular formula C24H39Cl2N3O and a molecular weight of 456.50 g/mol. Its IUPAC name is 1-[2-tert-butyl-4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-2-piperidin-4-ylethanone;ethane.

Molecular Properties

Compound Name1-[2-tert-butyl-4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-2-piperidin-4-ylethanone;ethane
PubChem CID142219763
Molecular FormulaC24H39Cl2N3O
Molecular Weight456.50 g/mol
Exact Mass455.25
IUPAC Name1-[2-tert-butyl-4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-2-piperidin-4-ylethanone;ethane
SMILESCC.CC(C)(C)C1CN(Cc2ccc(Cl)c(Cl)c2)CCN1C(=O)CC1CCNCC1
InChIInChI=1S/C22H33Cl2N3O.C2H6/c1-22(2,3)20-15-26(14-17-4-5-18(23)19(24)12-17)10-11-27(20)21(28)13-16-6-8-25-9-7-16;1-2/h4-5,12,16,20,25H,6-11,13-15H2,1-3H3;1-2H3
InChIKeyIBKZWYGVSKSVKL-UHFFFAOYSA-N
XLogP5.47
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.50
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[2-tert-butyl-4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-2-piperidin-4-ylethanone;ethane with MolForge

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Related Compounds

1-[2-tert-butyl-4-[(4-chloro-3-methylphenyl)methyl]piperazin-1-yl]-2-piperidin-4-ylethanone
CID 142235607
[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
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
1-[4-[bis(4-fluorophenyl)methyl]-2-tert-butylpiperazin-1-yl]-2-piperidin-4-ylethanone
CID 20794499
[(3S)-1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]methanol
CID 129367742
2-[(3,4-dichlorophenyl)methyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one
CID 50959397
1-[2-tert-butyl-4-[(5-ethyl-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-2-piperidin-4-ylethanone
CID 142220142
2-[1-[(3,4-dichlorophenyl)methyl]azetidin-3-yl]acetic acid
CID 64617121
1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-amine
CID 11382802
N-cyclopropyl-N-[(3,4-dichlorophenyl)methyl]-2-piperidin-4-ylacetamide
CID 119740757

Frequently Asked Questions

What is the IUPAC name of 1-[2-tert-butyl-4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-2-piperidin-4-ylethanone;ethane?
The IUPAC name of 1-[2-tert-butyl-4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-2-piperidin-4-ylethanone;ethane (CID 142219763) is 1-[2-tert-butyl-4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-2-piperidin-4-ylethanone;ethane.
What is the SMILES notation for 1-[2-tert-butyl-4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-2-piperidin-4-ylethanone;ethane?
The canonical SMILES for 1-[2-tert-butyl-4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-2-piperidin-4-ylethanone;ethane is CC.CC(C)(C)C1CN(Cc2ccc(Cl)c(Cl)c2)CCN1C(=O)CC1CCNCC1.
What is the InChIKey of 1-[2-tert-butyl-4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-2-piperidin-4-ylethanone;ethane?
The InChIKey is IBKZWYGVSKSVKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33Cl2N3O.C2H6/c1-22(2,3)20-15-26(14-17-4-5-18(23)19(24)12-17)10-11-27(20)21(28)13-16-6-8-25-9-7-16;1-2/h4-5,12,16,20,25H,6-11,13-15H2,1-3H3;1-2H3.
What are the key properties of 1-[2-tert-butyl-4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-2-piperidin-4-ylethanone;ethane?
1-[2-tert-butyl-4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-2-piperidin-4-ylethanone;ethane has a molecular weight of 456.50 g/mol, XLogP of 5.47, 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-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-2-piperidin-4-ylethanone;ethane is sourced from PubChem (CID 142219763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).