1-[4-[[4-(chloromethyl)phenyl]-(4-chlorophenyl)methyl]-2,6-dimethylpiperazin-1-yl]-2-piperidin-4-ylethanone

C27H35Cl2N3O — CID 142220257

IUPAC1-[4-[[4-(chloromethyl)phenyl]-(4-chlorophenyl)methyl]-2,6-dimethylpiperazin-1-yl]-2-piperidin-4-ylethanone
SMILESCC1CN(C(c2ccc(Cl)cc2)c2ccc(CCl)cc2)CC(C)N1C(=O)CC1CCNCC1
InChIInChI=1S/C27H35Cl2N3O/c1-19-17-31(18-20(2)32(19)26(33)15-21-11-13-30-14-12-21)27(24-7-9-25(29)10-8-24)23-5-3-22(16-28)4-6-23/h3-10,19-21,27,30H,11-18H2,1-2H3
InChIKeyQQROSHKQCHBQPO-UHFFFAOYSA-N
MW488.50 g/mol
LogP5.48
Rot. Bonds6

About 1-[4-[[4-(chloromethyl)phenyl]-(4-chlorophenyl)methyl]-2,6-dimethylpiperazin-1-yl]-2-piperidin-4-ylethanone

1-[4-[[4-(chloromethyl)phenyl]-(4-chlorophenyl)methyl]-2,6-dimethylpiperazin-1-yl]-2-piperidin-4-ylethanone (PubChem CID 142220257) has the molecular formula C27H35Cl2N3O and a molecular weight of 488.50 g/mol. Its IUPAC name is 1-[4-[[4-(chloromethyl)phenyl]-(4-chlorophenyl)methyl]-2,6-dimethylpiperazin-1-yl]-2-piperidin-4-ylethanone.

Molecular Properties

Compound Name1-[4-[[4-(chloromethyl)phenyl]-(4-chlorophenyl)methyl]-2,6-dimethylpiperazin-1-yl]-2-piperidin-4-ylethanone
PubChem CID142220257
Molecular FormulaC27H35Cl2N3O
Molecular Weight488.50 g/mol
Exact Mass487.22
IUPAC Name1-[4-[[4-(chloromethyl)phenyl]-(4-chlorophenyl)methyl]-2,6-dimethylpiperazin-1-yl]-2-piperidin-4-ylethanone
SMILESCC1CN(C(c2ccc(Cl)cc2)c2ccc(CCl)cc2)CC(C)N1C(=O)CC1CCNCC1
InChIInChI=1S/C27H35Cl2N3O/c1-19-17-31(18-20(2)32(19)26(33)15-21-11-13-30-14-12-21)27(24-7-9-25(29)10-8-24)23-5-3-22(16-28)4-6-23/h3-10,19-21,27,30H,11-18H2,1-2H3
InChIKeyQQROSHKQCHBQPO-UHFFFAOYSA-N
XLogP5.48
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.50
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[(1S)-1-(4-chlorophenyl)ethyl]-2-piperidin-4-ylacetamide
CID 81354078
N-[(1R)-1-(4-chlorophenyl)ethyl]-2-piperidin-4-ylacetamide
CID 81354394
1-[4-[bis(4-fluorophenyl)methyl]-2-tert-butylpiperazin-1-yl]-2-piperidin-4-ylethanone
CID 20794499
1-[4-(4-chlorophenyl)piperazin-1-yl]-2-piperidin-4-ylethanone
CID 119843563
1-[4-[bis(4-methylphenyl)methyl]-2-(methoxymethyl)piperazin-1-yl]-2-piperidin-4-ylethanone
CID 142220136
1-[(2R)-4-benzyl-2-methylpiperazin-1-yl]-2-piperidin-4-ylethanone
CID 119886406
1-[bis(4-chlorophenyl)methyl]-3-methylpiperazine;methanol
CID 170615369
2-(4-chlorophenyl)-1-[(3R)-3-methylpiperazin-1-yl]ethanone
CID 81428539
1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-3-piperidin-4-ylbutan-1-one
CID 119720804
1-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 46100709
4-[2-[(2S)-4-[bis(4-chlorophenyl)methyl]-2-tert-butylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide
CID 10230784
2-(4-chlorophenyl)-1-[4-(piperidin-4-ylmethyl)piperazin-1-yl]ethanone;hydrochloride
CID 119930221

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(chloromethyl)phenyl]-(4-chlorophenyl)methyl]-2,6-dimethylpiperazin-1-yl]-2-piperidin-4-ylethanone?
The IUPAC name of 1-[4-[[4-(chloromethyl)phenyl]-(4-chlorophenyl)methyl]-2,6-dimethylpiperazin-1-yl]-2-piperidin-4-ylethanone (CID 142220257) is 1-[4-[[4-(chloromethyl)phenyl]-(4-chlorophenyl)methyl]-2,6-dimethylpiperazin-1-yl]-2-piperidin-4-ylethanone.
What is the SMILES notation for 1-[4-[[4-(chloromethyl)phenyl]-(4-chlorophenyl)methyl]-2,6-dimethylpiperazin-1-yl]-2-piperidin-4-ylethanone?
The canonical SMILES for 1-[4-[[4-(chloromethyl)phenyl]-(4-chlorophenyl)methyl]-2,6-dimethylpiperazin-1-yl]-2-piperidin-4-ylethanone is CC1CN(C(c2ccc(Cl)cc2)c2ccc(CCl)cc2)CC(C)N1C(=O)CC1CCNCC1.
What is the InChIKey of 1-[4-[[4-(chloromethyl)phenyl]-(4-chlorophenyl)methyl]-2,6-dimethylpiperazin-1-yl]-2-piperidin-4-ylethanone?
The InChIKey is QQROSHKQCHBQPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35Cl2N3O/c1-19-17-31(18-20(2)32(19)26(33)15-21-11-13-30-14-12-21)27(24-7-9-25(29)10-8-24)23-5-3-22(16-28)4-6-23/h3-10,19-21,27,30H,11-18H2,1-2H3.
What are the key properties of 1-[4-[[4-(chloromethyl)phenyl]-(4-chlorophenyl)methyl]-2,6-dimethylpiperazin-1-yl]-2-piperidin-4-ylethanone?
1-[4-[[4-(chloromethyl)phenyl]-(4-chlorophenyl)methyl]-2,6-dimethylpiperazin-1-yl]-2-piperidin-4-ylethanone has a molecular weight of 488.50 g/mol, XLogP of 5.48, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-(chloromethyl)phenyl]-(4-chlorophenyl)methyl]-2,6-dimethylpiperazin-1-yl]-2-piperidin-4-ylethanone is sourced from PubChem (CID 142220257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).