4-[[4-[(3-methoxyphenyl)methylidene]piperidin-1-yl]methyl]benzoic acid

C21H23NO3 — CID 122029416

IUPAC4-[[4-[(3-methoxyphenyl)methylidene]piperidin-1-yl]methyl]benzoic acid
SMILESCOc1cccc(C=C2CCN(Cc3ccc(C(=O)O)cc3)CC2)c1
InChIInChI=1S/C21H23NO3/c1-25-20-4-2-3-18(14-20)13-16-9-11-22(12-10-16)15-17-5-7-19(8-6-17)21(23)24/h2-8,13-14H,9-12,15H2,1H3,(H,23,24)
InChIKeyYCSYFJGHZUBKBD-UHFFFAOYSA-N
MW337.42 g/mol
LogP4.07
Rot. Bonds5

About 4-[[4-[(3-methoxyphenyl)methylidene]piperidin-1-yl]methyl]benzoic acid

4-[[4-[(3-methoxyphenyl)methylidene]piperidin-1-yl]methyl]benzoic acid (PubChem CID 122029416) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is 4-[[4-[(3-methoxyphenyl)methylidene]piperidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-[(3-methoxyphenyl)methylidene]piperidin-1-yl]methyl]benzoic acid
PubChem CID122029416
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Name4-[[4-[(3-methoxyphenyl)methylidene]piperidin-1-yl]methyl]benzoic acid
SMILESCOc1cccc(C=C2CCN(Cc3ccc(C(=O)O)cc3)CC2)c1
InChIInChI=1S/C21H23NO3/c1-25-20-4-2-3-18(14-20)13-16-9-11-22(12-10-16)15-17-5-7-19(8-6-17)21(23)24/h2-8,13-14H,9-12,15H2,1H3,(H,23,24)
InChIKeyYCSYFJGHZUBKBD-UHFFFAOYSA-N
XLogP4.07
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[[4-[(3-methoxyphenyl)methylidene]piperidin-1-yl]methyl]benzoic acid with MolForge

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Related Compounds

(E)-1-(4-benzylpiperazin-1-yl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 2598370
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(3-methoxyphenyl)methylideneamino]benzamide
CID 1249248
1-(4-benzylpiperazin-1-yl)-3-(3-methoxyphenyl)-2-methylprop-2-en-1-one
CID 67741897
4-[[4-[(2,5-dichlorophenyl)methylidene]piperidin-1-yl]methyl]benzoic acid
CID 122029421
4-[(4-benzylpiperazin-1-yl)methyl]-N-(3-methoxyphenyl)benzamide
CID 1362665
4-[[1-[(9-ethylcarbazol-3-yl)methyl]piperidin-4-ylidene]methyl]benzoic acid
CID 59506617
(3-methoxyphenyl)-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 780195
4-[[3-[(3,5-dimethoxyphenyl)methyl]azetidin-1-yl]methyl]benzoic acid
CID 122035299
4-[[3-(3-methoxyphenyl)prop-2-enoylamino]methyl]benzoic acid
CID 67079345
1-benzyl-4-[2-(3-methoxyphenyl)ethenyl]-3,6-dihydro-2H-pyridine
CID 67583435
1-[(3-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl]piperazine
CID 2873492
4-methoxy-N-[2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]ethyl]benzamide
CID 139726509

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(3-methoxyphenyl)methylidene]piperidin-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[4-[(3-methoxyphenyl)methylidene]piperidin-1-yl]methyl]benzoic acid (CID 122029416) is 4-[[4-[(3-methoxyphenyl)methylidene]piperidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-[(3-methoxyphenyl)methylidene]piperidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[4-[(3-methoxyphenyl)methylidene]piperidin-1-yl]methyl]benzoic acid is COc1cccc(C=C2CCN(Cc3ccc(C(=O)O)cc3)CC2)c1.
What is the InChIKey of 4-[[4-[(3-methoxyphenyl)methylidene]piperidin-1-yl]methyl]benzoic acid?
The InChIKey is YCSYFJGHZUBKBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3/c1-25-20-4-2-3-18(14-20)13-16-9-11-22(12-10-16)15-17-5-7-19(8-6-17)21(23)24/h2-8,13-14H,9-12,15H2,1H3,(H,23,24).
What are the key properties of 4-[[4-[(3-methoxyphenyl)methylidene]piperidin-1-yl]methyl]benzoic acid?
4-[[4-[(3-methoxyphenyl)methylidene]piperidin-1-yl]methyl]benzoic acid has a molecular weight of 337.42 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(3-methoxyphenyl)methylidene]piperidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 122029416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).