(3,4-dimethylphenyl)-[4-fluoro-4-[[2-[(6-methoxy-2-pyridinyl)oxy]ethylamino]methyl]piperidin-1-yl]methanone

C23H30FN3O3 — CID 155062442

IUPAC(3,4-dimethylphenyl)-[4-fluoro-4-[[2-[(6-methoxy-2-pyridinyl)oxy]ethylamino]methyl]piperidin-1-yl]methanone
SMILESCOc1cccc(OCCNCC2(F)CCN(C(=O)c3ccc(C)c(C)c3)CC2)n1
InChIInChI=1S/C23H30FN3O3/c1-17-7-8-19(15-18(17)2)22(28)27-12-9-23(24,10-13-27)16-25-11-14-30-21-6-4-5-20(26-21)29-3/h4-8,15,25H,9-14,16H2,1-3H3
InChIKeyLQQNRRVAJGOKPT-UHFFFAOYSA-N
MW415.51 g/mol
LogP3.32
Rot. Bonds8

About (3,4-dimethylphenyl)-[4-fluoro-4-[[2-[(6-methoxy-2-pyridinyl)oxy]ethylamino]methyl]piperidin-1-yl]methanone

(3,4-dimethylphenyl)-[4-fluoro-4-[[2-[(6-methoxy-2-pyridinyl)oxy]ethylamino]methyl]piperidin-1-yl]methanone (PubChem CID 155062442) has the molecular formula C23H30FN3O3 and a molecular weight of 415.51 g/mol. Its IUPAC name is (3,4-dimethylphenyl)-[4-fluoro-4-[[2-[(6-methoxy-2-pyridinyl)oxy]ethylamino]methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3,4-dimethylphenyl)-[4-fluoro-4-[[2-[(6-methoxy-2-pyridinyl)oxy]ethylamino]methyl]piperidin-1-yl]methanone
PubChem CID155062442
Molecular FormulaC23H30FN3O3
Molecular Weight415.51 g/mol
Exact Mass415.23
IUPAC Name(3,4-dimethylphenyl)-[4-fluoro-4-[[2-[(6-methoxy-2-pyridinyl)oxy]ethylamino]methyl]piperidin-1-yl]methanone
SMILESCOc1cccc(OCCNCC2(F)CCN(C(=O)c3ccc(C)c(C)c3)CC2)n1
InChIInChI=1S/C23H30FN3O3/c1-17-7-8-19(15-18(17)2)22(28)27-12-9-23(24,10-13-27)16-25-11-14-30-21-6-4-5-20(26-21)29-3/h4-8,15,25H,9-14,16H2,1-3H3
InChIKeyLQQNRRVAJGOKPT-UHFFFAOYSA-N
XLogP3.32
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.51
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[[2-(2,3-dihydropyridin-6-yloxy)ethylamino]methyl]-4-fluoropiperidin-1-yl]-(3,4-dimethylphenyl)methanone
CID 145421432
(3,4-dimethylphenyl)-[4-fluoro-4-[[2-[(4-methoxy-2,3-dihydropyridin-6-yl)oxy]ethylamino]methyl]piperidin-1-yl]methanone
CID 155062421
[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 110365049
[4-[(3,4-dimethylphenoxy)methyl]-4-hydroxypiperidin-1-yl]-(4-methoxyphenyl)methanone
CID 155991838
(3-chloro-4-fluorophenyl)-[3-methyl-3-[(2-pyridin-2-yloxyethylamino)methyl]pyrrolidin-1-yl]methanone
CID 169105633
6-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]pyridine-2-carboxylic acid
CID 122053129
1-(3,4-dimethylbenzoyl)-3-fluoropyrrolidine-3-carboxylic acid
CID 119259545
N-ethyl-2-[(6-methoxy-2-pyridinyl)oxy]ethanamine
CID 63586299
1-(3,4-dimethylbenzoyl)-N-(3-methoxyphenyl)piperidine-4-carboxamide
CID 113007461
(3,4-dimethylphenyl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 51143320
(3-chloro-4-fluorophenyl)-[4-[[[dideuterio-(5-methylpyrimidin-2-yl)methyl]amino]methyl]-4-fluoropiperidin-1-yl]methanone
CID 134347005
tert-butyl N-[(1-benzoyl-4-fluoropiperidin-4-yl)methyl]carbamate
CID 67231354

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethylphenyl)-[4-fluoro-4-[[2-[(6-methoxy-2-pyridinyl)oxy]ethylamino]methyl]piperidin-1-yl]methanone?
The IUPAC name of (3,4-dimethylphenyl)-[4-fluoro-4-[[2-[(6-methoxy-2-pyridinyl)oxy]ethylamino]methyl]piperidin-1-yl]methanone (CID 155062442) is (3,4-dimethylphenyl)-[4-fluoro-4-[[2-[(6-methoxy-2-pyridinyl)oxy]ethylamino]methyl]piperidin-1-yl]methanone.
What is the SMILES notation for (3,4-dimethylphenyl)-[4-fluoro-4-[[2-[(6-methoxy-2-pyridinyl)oxy]ethylamino]methyl]piperidin-1-yl]methanone?
The canonical SMILES for (3,4-dimethylphenyl)-[4-fluoro-4-[[2-[(6-methoxy-2-pyridinyl)oxy]ethylamino]methyl]piperidin-1-yl]methanone is COc1cccc(OCCNCC2(F)CCN(C(=O)c3ccc(C)c(C)c3)CC2)n1.
What is the InChIKey of (3,4-dimethylphenyl)-[4-fluoro-4-[[2-[(6-methoxy-2-pyridinyl)oxy]ethylamino]methyl]piperidin-1-yl]methanone?
The InChIKey is LQQNRRVAJGOKPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN3O3/c1-17-7-8-19(15-18(17)2)22(28)27-12-9-23(24,10-13-27)16-25-11-14-30-21-6-4-5-20(26-21)29-3/h4-8,15,25H,9-14,16H2,1-3H3.
What are the key properties of (3,4-dimethylphenyl)-[4-fluoro-4-[[2-[(6-methoxy-2-pyridinyl)oxy]ethylamino]methyl]piperidin-1-yl]methanone?
(3,4-dimethylphenyl)-[4-fluoro-4-[[2-[(6-methoxy-2-pyridinyl)oxy]ethylamino]methyl]piperidin-1-yl]methanone has a molecular weight of 415.51 g/mol, XLogP of 3.32, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethylphenyl)-[4-fluoro-4-[[2-[(6-methoxy-2-pyridinyl)oxy]ethylamino]methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 155062442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).