[4-(4-bromoanilino)piperidin-1-yl]-(3,5-dimethoxyphenyl)methanone;oxalic acid

C22H25BrN2O7 — CID 163327888

IUPAC[4-(4-bromoanilino)piperidin-1-yl]-(3,5-dimethoxyphenyl)methanone;oxalic acid
SMILESCOc1cc(OC)cc(C(=O)N2CCC(Nc3ccc(Br)cc3)CC2)c1.O=C(O)C(=O)O
InChIInChI=1S/C20H23BrN2O3.C2H2O4/c1-25-18-11-14(12-19(13-18)26-2)20(24)23-9-7-17(8-10-23)22-16-5-3-15(21)4-6-16;3-1(4)2(5)6/h3-6,11-13,17,22H,7-10H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyPOCUUSRPYVXYPU-UHFFFAOYSA-N
MW509.35 g/mol
LogP3.34
Rot. Bonds5

About [4-(4-bromoanilino)piperidin-1-yl]-(3,5-dimethoxyphenyl)methanone;oxalic acid

[4-(4-bromoanilino)piperidin-1-yl]-(3,5-dimethoxyphenyl)methanone;oxalic acid (PubChem CID 163327888) has the molecular formula C22H25BrN2O7 and a molecular weight of 509.35 g/mol. Its IUPAC name is [4-(4-bromoanilino)piperidin-1-yl]-(3,5-dimethoxyphenyl)methanone;oxalic acid.

Molecular Properties

Compound Name[4-(4-bromoanilino)piperidin-1-yl]-(3,5-dimethoxyphenyl)methanone;oxalic acid
PubChem CID163327888
Molecular FormulaC22H25BrN2O7
Molecular Weight509.35 g/mol
Exact Mass508.08
IUPAC Name[4-(4-bromoanilino)piperidin-1-yl]-(3,5-dimethoxyphenyl)methanone;oxalic acid
SMILESCOc1cc(OC)cc(C(=O)N2CCC(Nc3ccc(Br)cc3)CC2)c1.O=C(O)C(=O)O
InChIInChI=1S/C20H23BrN2O3.C2H2O4/c1-25-18-11-14(12-19(13-18)26-2)20(24)23-9-7-17(8-10-23)22-16-5-3-15(21)4-6-16;3-1(4)2(5)6/h3-6,11-13,17,22H,7-10H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyPOCUUSRPYVXYPU-UHFFFAOYSA-N
XLogP3.34
TPSA125.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.35
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-fluoroanilino)piperidin-1-yl]-(3-methoxyphenyl)methanone
CID 3488973
(3,5-dimethoxyphenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone;hydrochloride
CID 119413635
N-(4-bromophenyl)-1-(3-methoxybenzoyl)piperidine-4-carboxamide
CID 39355313
6-[4-(3,5-dimethoxyanilino)piperidine-1-carbonyl]pyridine-3-carboxylic acid
CID 154771492
4-(3-bromo-5-methoxyanilino)piperidine-1-carboxamide
CID 82858235
4-[4-(4-methoxyphenoxy)anilino]piperidine-1-carboxylic acid
CID 166692462
2-chloro-N-[1-(3,5-dimethoxybenzoyl)piperidin-4-yl]propanamide
CID 108564100
(3,5-dimethoxyphenyl)-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]methanone;oxalic acid
CID 2913713
N-cyclopropyl-1-(3,5-dimethoxybenzoyl)piperidine-4-carboxamide
CID 113002527
(4-bromophenyl)-[4-(4-methoxyphenoxy)piperidin-1-yl]methanone
CID 44781860
(3S)-3-(4-bromoanilino)pyrrolidine-1-carboxylic acid
CID 170189829
N-[1-(3,5-dimethoxybenzoyl)piperidin-4-yl]-3,5-dihydroxybenzamide
CID 108558147

Frequently Asked Questions

What is the IUPAC name of [4-(4-bromoanilino)piperidin-1-yl]-(3,5-dimethoxyphenyl)methanone;oxalic acid?
The IUPAC name of [4-(4-bromoanilino)piperidin-1-yl]-(3,5-dimethoxyphenyl)methanone;oxalic acid (CID 163327888) is [4-(4-bromoanilino)piperidin-1-yl]-(3,5-dimethoxyphenyl)methanone;oxalic acid.
What is the SMILES notation for [4-(4-bromoanilino)piperidin-1-yl]-(3,5-dimethoxyphenyl)methanone;oxalic acid?
The canonical SMILES for [4-(4-bromoanilino)piperidin-1-yl]-(3,5-dimethoxyphenyl)methanone;oxalic acid is COc1cc(OC)cc(C(=O)N2CCC(Nc3ccc(Br)cc3)CC2)c1.O=C(O)C(=O)O.
What is the InChIKey of [4-(4-bromoanilino)piperidin-1-yl]-(3,5-dimethoxyphenyl)methanone;oxalic acid?
The InChIKey is POCUUSRPYVXYPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN2O3.C2H2O4/c1-25-18-11-14(12-19(13-18)26-2)20(24)23-9-7-17(8-10-23)22-16-5-3-15(21)4-6-16;3-1(4)2(5)6/h3-6,11-13,17,22H,7-10H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of [4-(4-bromoanilino)piperidin-1-yl]-(3,5-dimethoxyphenyl)methanone;oxalic acid?
[4-(4-bromoanilino)piperidin-1-yl]-(3,5-dimethoxyphenyl)methanone;oxalic acid has a molecular weight of 509.35 g/mol, XLogP of 3.34, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-bromoanilino)piperidin-1-yl]-(3,5-dimethoxyphenyl)methanone;oxalic acid is sourced from PubChem (CID 163327888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).