1-[4-[[4-methoxy-3-[1-[4-(4-methylphenyl)benzoyl]piperidin-4-yl]oxyphenyl]methyl]piperazin-1-yl]ethanone

C33H39N3O4 — CID 45202370

IUPAC1-[4-[[4-methoxy-3-[1-[4-(4-methylphenyl)benzoyl]piperidin-4-yl]oxyphenyl]methyl]piperazin-1-yl]ethanone
SMILESCOc1ccc(CN2CCN(C(C)=O)CC2)cc1OC1CCN(C(=O)c2ccc(-c3ccc(C)cc3)cc2)CC1
InChIInChI=1S/C33H39N3O4/c1-24-4-7-27(8-5-24)28-9-11-29(12-10-28)33(38)36-16-14-30(15-17-36)40-32-22-26(6-13-31(32)39-3)23-34-18-20-35(21-19-34)25(2)37/h4-13,22,30H,14-21,23H2,1-3H3
InChIKeyWVTPAZOOWUQMAZ-UHFFFAOYSA-N
MW541.69 g/mol
LogP5.02
Rot. Bonds7

About 1-[4-[[4-methoxy-3-[1-[4-(4-methylphenyl)benzoyl]piperidin-4-yl]oxyphenyl]methyl]piperazin-1-yl]ethanone

1-[4-[[4-methoxy-3-[1-[4-(4-methylphenyl)benzoyl]piperidin-4-yl]oxyphenyl]methyl]piperazin-1-yl]ethanone (PubChem CID 45202370) has the molecular formula C33H39N3O4 and a molecular weight of 541.69 g/mol. Its IUPAC name is 1-[4-[[4-methoxy-3-[1-[4-(4-methylphenyl)benzoyl]piperidin-4-yl]oxyphenyl]methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[4-methoxy-3-[1-[4-(4-methylphenyl)benzoyl]piperidin-4-yl]oxyphenyl]methyl]piperazin-1-yl]ethanone
PubChem CID45202370
Molecular FormulaC33H39N3O4
Molecular Weight541.69 g/mol
Exact Mass541.29
IUPAC Name1-[4-[[4-methoxy-3-[1-[4-(4-methylphenyl)benzoyl]piperidin-4-yl]oxyphenyl]methyl]piperazin-1-yl]ethanone
SMILESCOc1ccc(CN2CCN(C(C)=O)CC2)cc1OC1CCN(C(=O)c2ccc(-c3ccc(C)cc3)cc2)CC1
InChIInChI=1S/C33H39N3O4/c1-24-4-7-27(8-5-24)28-9-11-29(12-10-28)33(38)36-16-14-30(15-17-36)40-32-22-26(6-13-31(32)39-3)23-34-18-20-35(21-19-34)25(2)37/h4-13,22,30H,14-21,23H2,1-3H3
InChIKeyWVTPAZOOWUQMAZ-UHFFFAOYSA-N
XLogP5.02
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.69
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-[[4-methoxy-3-[1-[4-(4-methylphenyl)benzoyl]piperidin-4-yl]oxyphenyl]methyl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

1-[4-[[4-methoxy-3-[1-(quinoline-2-carbonyl)piperidin-4-yl]oxyphenyl]methyl]piperazin-1-yl]ethanone
CID 28733648
[4-[2-(3,4-dimethoxyphenyl)ethyl]piperazin-1-yl]-(4-methylphenyl)methanone
CID 113074511
[4-[[4-[[4-[4-(3,4,5-trimethoxyphenyl)benzoyl]piperazin-1-yl]methyl]phenyl]methyl]piperazin-1-yl]-[4-(3,4,5-trimethoxyphenyl)phenyl]methanone
CID 15491077
[4-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]piperidin-1-yl]-(4-methoxyphenyl)methanone
CID 15391990
[4-[[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]methyl]phenyl]-pyrrolidin-1-ylmethanone
CID 32641638
[4-[3-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]phenoxy]piperidin-1-yl]-(4-methylphenyl)methanone
CID 26340438
(4-bromo-3,5-dimethoxyphenyl)-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 31332615
[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 39572485
1-[4-[5-(3,4-dimethylpiperazine-1-carbonyl)-2-methoxyphenoxy]piperidin-1-yl]ethanone
CID 24819154
(3,4-dimethoxyphenyl)-[4-[(4-ethylphenyl)methyl]piperazin-1-yl]methanone
CID 1015165
[4-[(4-methylphenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone;oxalic acid
CID 17367991
[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[4-(piperidin-1-ylmethyl)phenyl]methanone
CID 18115984

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-methoxy-3-[1-[4-(4-methylphenyl)benzoyl]piperidin-4-yl]oxyphenyl]methyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[[4-methoxy-3-[1-[4-(4-methylphenyl)benzoyl]piperidin-4-yl]oxyphenyl]methyl]piperazin-1-yl]ethanone (CID 45202370) is 1-[4-[[4-methoxy-3-[1-[4-(4-methylphenyl)benzoyl]piperidin-4-yl]oxyphenyl]methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[4-methoxy-3-[1-[4-(4-methylphenyl)benzoyl]piperidin-4-yl]oxyphenyl]methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[4-methoxy-3-[1-[4-(4-methylphenyl)benzoyl]piperidin-4-yl]oxyphenyl]methyl]piperazin-1-yl]ethanone is COc1ccc(CN2CCN(C(C)=O)CC2)cc1OC1CCN(C(=O)c2ccc(-c3ccc(C)cc3)cc2)CC1.
What is the InChIKey of 1-[4-[[4-methoxy-3-[1-[4-(4-methylphenyl)benzoyl]piperidin-4-yl]oxyphenyl]methyl]piperazin-1-yl]ethanone?
The InChIKey is WVTPAZOOWUQMAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N3O4/c1-24-4-7-27(8-5-24)28-9-11-29(12-10-28)33(38)36-16-14-30(15-17-36)40-32-22-26(6-13-31(32)39-3)23-34-18-20-35(21-19-34)25(2)37/h4-13,22,30H,14-21,23H2,1-3H3.
What are the key properties of 1-[4-[[4-methoxy-3-[1-[4-(4-methylphenyl)benzoyl]piperidin-4-yl]oxyphenyl]methyl]piperazin-1-yl]ethanone?
1-[4-[[4-methoxy-3-[1-[4-(4-methylphenyl)benzoyl]piperidin-4-yl]oxyphenyl]methyl]piperazin-1-yl]ethanone has a molecular weight of 541.69 g/mol, XLogP of 5.02, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-methoxy-3-[1-[4-(4-methylphenyl)benzoyl]piperidin-4-yl]oxyphenyl]methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 45202370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).