3-(4-formylpiperidin-1-yl)benzoic acid;4-methoxybenzamide

C21H24N2O5 — CID 153403453

IUPAC3-(4-formylpiperidin-1-yl)benzoic acid;4-methoxybenzamide
SMILESCOc1ccc(C(N)=O)cc1.O=CC1CCN(c2cccc(C(=O)O)c2)CC1
InChIInChI=1S/C13H15NO3.C8H9NO2/c15-9-10-4-6-14(7-5-10)12-3-1-2-11(8-12)13(16)17;1-11-7-4-2-6(3-5-7)8(9)10/h1-3,8-10H,4-7H2,(H,16,17);2-5H,1H3,(H2,9,10)
InChIKeyXZZUXJYLTOGDPO-UHFFFAOYSA-N
MW384.43 g/mol
LogP2.59
Rot. Bonds5

About 3-(4-formylpiperidin-1-yl)benzoic acid;4-methoxybenzamide

3-(4-formylpiperidin-1-yl)benzoic acid;4-methoxybenzamide (PubChem CID 153403453) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is 3-(4-formylpiperidin-1-yl)benzoic acid;4-methoxybenzamide.

Molecular Properties

Compound Name3-(4-formylpiperidin-1-yl)benzoic acid;4-methoxybenzamide
PubChem CID153403453
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Name3-(4-formylpiperidin-1-yl)benzoic acid;4-methoxybenzamide
SMILESCOc1ccc(C(N)=O)cc1.O=CC1CCN(c2cccc(C(=O)O)c2)CC1
InChIInChI=1S/C13H15NO3.C8H9NO2/c15-9-10-4-6-14(7-5-10)12-3-1-2-11(8-12)13(16)17;1-11-7-4-2-6(3-5-7)8(9)10/h1-3,8-10H,4-7H2,(H,16,17);2-5H,1H3,(H2,9,10)
InChIKeyXZZUXJYLTOGDPO-UHFFFAOYSA-N
XLogP2.59
TPSA109.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-[3-(4-formylpiperidin-1-yl)phenyl]piperidin-4-yl] carbamate
CID 175467980
4-[4-(6-methoxy-3-methylquinolin-2-yl)piperazin-1-yl]benzamide
CID 75442529
3-[4-(2,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]benzoic acid
CID 2052084
3-(2,5-dihydropyrrol-1-yl)benzamide
CID 90286995
(3S)-1-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 28875723
2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-3H-benzimidazole-5-carboxamide
CID 10113332
4-(4-formylpiperidin-1-yl)-3-nitrobenzamide
CID 62664330
3-[5-(4-methoxyphenyl)-3-propan-2-yl-1,2,4-triazol-1-yl]benzoic acid
CID 141473865
3-carbamoylbenzoic acid
CID 3014284
4-methoxybenzamide;2,2,2-trifluoroacetic acid
CID 23509913
N-[2-(4-formylpiperidin-1-yl)-2-oxoethyl]-4-methoxy-N-phenylbenzamide
CID 22570010
3-[2-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]benzoic acid
CID 3445359

Frequently Asked Questions

What is the IUPAC name of 3-(4-formylpiperidin-1-yl)benzoic acid;4-methoxybenzamide?
The IUPAC name of 3-(4-formylpiperidin-1-yl)benzoic acid;4-methoxybenzamide (CID 153403453) is 3-(4-formylpiperidin-1-yl)benzoic acid;4-methoxybenzamide.
What is the SMILES notation for 3-(4-formylpiperidin-1-yl)benzoic acid;4-methoxybenzamide?
The canonical SMILES for 3-(4-formylpiperidin-1-yl)benzoic acid;4-methoxybenzamide is COc1ccc(C(N)=O)cc1.O=CC1CCN(c2cccc(C(=O)O)c2)CC1.
What is the InChIKey of 3-(4-formylpiperidin-1-yl)benzoic acid;4-methoxybenzamide?
The InChIKey is XZZUXJYLTOGDPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3.C8H9NO2/c15-9-10-4-6-14(7-5-10)12-3-1-2-11(8-12)13(16)17;1-11-7-4-2-6(3-5-7)8(9)10/h1-3,8-10H,4-7H2,(H,16,17);2-5H,1H3,(H2,9,10).
What are the key properties of 3-(4-formylpiperidin-1-yl)benzoic acid;4-methoxybenzamide?
3-(4-formylpiperidin-1-yl)benzoic acid;4-methoxybenzamide has a molecular weight of 384.43 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-formylpiperidin-1-yl)benzoic acid;4-methoxybenzamide is sourced from PubChem (CID 153403453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).