[4-[2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazin-1-yl]-(2-chloro-3-pyridinyl)methanone

C26H27Cl2N3O3 — CID 46091185

IUPAC[4-[2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazin-1-yl]-(2-chloro-3-pyridinyl)methanone
SMILESCOc1cccc(COC(CN2CCN(C(=O)c3cccnc3Cl)CC2)c2ccc(Cl)cc2)c1
InChIInChI=1S/C26H27Cl2N3O3/c1-33-22-5-2-4-19(16-22)18-34-24(20-7-9-21(27)10-8-20)17-30-12-14-31(15-13-30)26(32)23-6-3-11-29-25(23)28/h2-11,16,24H,12-15,17-18H2,1H3
InChIKeyIOGLYNQIEFQZJY-UHFFFAOYSA-N
MW500.43 g/mol
LogP5.11
Rot. Bonds8

About [4-[2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazin-1-yl]-(2-chloro-3-pyridinyl)methanone

[4-[2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazin-1-yl]-(2-chloro-3-pyridinyl)methanone (PubChem CID 46091185) has the molecular formula C26H27Cl2N3O3 and a molecular weight of 500.43 g/mol. Its IUPAC name is [4-[2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazin-1-yl]-(2-chloro-3-pyridinyl)methanone.

Molecular Properties

Compound Name[4-[2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazin-1-yl]-(2-chloro-3-pyridinyl)methanone
PubChem CID46091185
Molecular FormulaC26H27Cl2N3O3
Molecular Weight500.43 g/mol
Exact Mass499.14
IUPAC Name[4-[2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazin-1-yl]-(2-chloro-3-pyridinyl)methanone
SMILESCOc1cccc(COC(CN2CCN(C(=O)c3cccnc3Cl)CC2)c2ccc(Cl)cc2)c1
InChIInChI=1S/C26H27Cl2N3O3/c1-33-22-5-2-4-19(16-22)18-34-24(20-7-9-21(27)10-8-20)17-30-12-14-31(15-13-30)26(32)23-6-3-11-29-25(23)28/h2-11,16,24H,12-15,17-18H2,1H3
InChIKeyIOGLYNQIEFQZJY-UHFFFAOYSA-N
XLogP5.11
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.43
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[4-[(2R)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazin-1-yl]-(2-chloro-3-pyridinyl)methanone
CID 92771126
[4-[(2R)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazin-1-yl]-(3,5-difluorophenyl)methanone
CID 92771165
[4-[(2S)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazin-1-yl]-(3-methylphenyl)methanone
CID 92769612
[4-[(2S)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazin-1-yl]-(3-fluorophenyl)methanone
CID 92769825
1-[4-[(2S)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazin-1-yl]-2-ethylbutan-1-one
CID 92761087
methyl 2-[[4-[(2R)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazine-1-carbonyl]amino]benzoate
CID 98159469
4-[2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]-N-cyclohexylpiperazine-1-carboxamide
CID 46099106
1-[4-[2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazin-1-yl]-2-phenoxypropan-1-one
CID 46090441
(2S)-1-[4-[(2R)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazin-1-yl]-2-phenylbutan-1-one
CID 92770962
[4-[(2R)-2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 92769682
(2R)-1-[4-[(2R)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazin-1-yl]-2-phenylbutan-1-one
CID 92770961
(2-chlorophenyl)-[4-[(2R)-2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]piperazin-1-yl]methanone
CID 92769697

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazin-1-yl]-(2-chloro-3-pyridinyl)methanone?
The IUPAC name of [4-[2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazin-1-yl]-(2-chloro-3-pyridinyl)methanone (CID 46091185) is [4-[2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazin-1-yl]-(2-chloro-3-pyridinyl)methanone.
What is the SMILES notation for [4-[2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazin-1-yl]-(2-chloro-3-pyridinyl)methanone?
The canonical SMILES for [4-[2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazin-1-yl]-(2-chloro-3-pyridinyl)methanone is COc1cccc(COC(CN2CCN(C(=O)c3cccnc3Cl)CC2)c2ccc(Cl)cc2)c1.
What is the InChIKey of [4-[2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazin-1-yl]-(2-chloro-3-pyridinyl)methanone?
The InChIKey is IOGLYNQIEFQZJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Cl2N3O3/c1-33-22-5-2-4-19(16-22)18-34-24(20-7-9-21(27)10-8-20)17-30-12-14-31(15-13-30)26(32)23-6-3-11-29-25(23)28/h2-11,16,24H,12-15,17-18H2,1H3.
What are the key properties of [4-[2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazin-1-yl]-(2-chloro-3-pyridinyl)methanone?
[4-[2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazin-1-yl]-(2-chloro-3-pyridinyl)methanone has a molecular weight of 500.43 g/mol, XLogP of 5.11, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazin-1-yl]-(2-chloro-3-pyridinyl)methanone is sourced from PubChem (CID 46091185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).