[4-(3-bromoanilino)piperidin-1-yl]-(2,3-dimethoxyphenyl)methanone

C20H23BrN2O3 — CID 5239630

IUPAC[4-(3-bromoanilino)piperidin-1-yl]-(2,3-dimethoxyphenyl)methanone
SMILESCOc1cccc(C(=O)N2CCC(Nc3cccc(Br)c3)CC2)c1OC
InChIInChI=1S/C20H23BrN2O3/c1-25-18-8-4-7-17(19(18)26-2)20(24)23-11-9-15(10-12-23)22-16-6-3-5-14(21)13-16/h3-8,13,15,22H,9-12H2,1-2H3
InChIKeyQKJVYRATOBKNDB-UHFFFAOYSA-N
MW419.32 g/mol
LogP4.18
Rot. Bonds5

About [4-(3-bromoanilino)piperidin-1-yl]-(2,3-dimethoxyphenyl)methanone

[4-(3-bromoanilino)piperidin-1-yl]-(2,3-dimethoxyphenyl)methanone (PubChem CID 5239630) has the molecular formula C20H23BrN2O3 and a molecular weight of 419.32 g/mol. Its IUPAC name is [4-(3-bromoanilino)piperidin-1-yl]-(2,3-dimethoxyphenyl)methanone.

Molecular Properties

Compound Name[4-(3-bromoanilino)piperidin-1-yl]-(2,3-dimethoxyphenyl)methanone
PubChem CID5239630
Molecular FormulaC20H23BrN2O3
Molecular Weight419.32 g/mol
Exact Mass418.09
IUPAC Name[4-(3-bromoanilino)piperidin-1-yl]-(2,3-dimethoxyphenyl)methanone
SMILESCOc1cccc(C(=O)N2CCC(Nc3cccc(Br)c3)CC2)c1OC
InChIInChI=1S/C20H23BrN2O3/c1-25-18-8-4-7-17(19(18)26-2)20(24)23-11-9-15(10-12-23)22-16-6-3-5-14(21)13-16/h3-8,13,15,22H,9-12H2,1-2H3
InChIKeyQKJVYRATOBKNDB-UHFFFAOYSA-N
XLogP4.18
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.32
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-bromophenyl)-1-[4-(2,3-dimethoxybenzoyl)piperazin-1-yl]ethanone
CID 86877980
ethyl 4-(3-bromoanilino)piperidine-1-carboxylate
CID 43762800
(2,3-dimethoxyphenyl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 119647989
(3-bromophenyl)-[4-(2-methoxybenzoyl)piperazin-1-yl]methanone
CID 108533598
CID 163403651
CID 163403651
(2,3-dimethoxyphenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone;hydrochloride
CID 119999366
[3-(bromomethyl)piperidin-1-yl]-(2,3-dimethoxyphenyl)methanone
CID 80661384
[3-(chloromethyl)pyrrolidin-1-yl]-(2,3-dimethoxyphenyl)methanone
CID 63396306
2-methoxy-N-[1-(naphthalene-1-carbonyl)piperidin-4-yl]benzamide
CID 108549225
(4-amino-3-methylpiperidin-1-yl)-(2,3-dimethoxyphenyl)methanone;hydrochloride
CID 119592562
[4-(1-adamantyl)piperazin-1-yl]-(2,3-dimethoxyphenyl)methanone
CID 6468657
3-[1-(2,3-dimethoxybenzoyl)piperidin-4-yl]imidazolidine-2,4-dione
CID 121160226

Frequently Asked Questions

What is the IUPAC name of [4-(3-bromoanilino)piperidin-1-yl]-(2,3-dimethoxyphenyl)methanone?
The IUPAC name of [4-(3-bromoanilino)piperidin-1-yl]-(2,3-dimethoxyphenyl)methanone (CID 5239630) is [4-(3-bromoanilino)piperidin-1-yl]-(2,3-dimethoxyphenyl)methanone.
What is the SMILES notation for [4-(3-bromoanilino)piperidin-1-yl]-(2,3-dimethoxyphenyl)methanone?
The canonical SMILES for [4-(3-bromoanilino)piperidin-1-yl]-(2,3-dimethoxyphenyl)methanone is COc1cccc(C(=O)N2CCC(Nc3cccc(Br)c3)CC2)c1OC.
What is the InChIKey of [4-(3-bromoanilino)piperidin-1-yl]-(2,3-dimethoxyphenyl)methanone?
The InChIKey is QKJVYRATOBKNDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN2O3/c1-25-18-8-4-7-17(19(18)26-2)20(24)23-11-9-15(10-12-23)22-16-6-3-5-14(21)13-16/h3-8,13,15,22H,9-12H2,1-2H3.
What are the key properties of [4-(3-bromoanilino)piperidin-1-yl]-(2,3-dimethoxyphenyl)methanone?
[4-(3-bromoanilino)piperidin-1-yl]-(2,3-dimethoxyphenyl)methanone has a molecular weight of 419.32 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-bromoanilino)piperidin-1-yl]-(2,3-dimethoxyphenyl)methanone is sourced from PubChem (CID 5239630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).