1-[(4-heptoxy-3-methoxyphenyl)methyl]piperidine-4-carboxylic acid

C21H33NO4 — CID 54848223

IUPAC1-[(4-heptoxy-3-methoxyphenyl)methyl]piperidine-4-carboxylic acid
SMILESCCCCCCCOc1ccc(CN2CCC(C(=O)O)CC2)cc1OC
InChIInChI=1S/C21H33NO4/c1-3-4-5-6-7-14-26-19-9-8-17(15-20(19)25-2)16-22-12-10-18(11-13-22)21(23)24/h8-9,15,18H,3-7,10-14,16H2,1-2H3,(H,23,24)
InChIKeyRCFNKGJUFZBGMD-UHFFFAOYSA-N
MW363.50 g/mol
LogP4.34
Rot. Bonds11

About 1-[(4-heptoxy-3-methoxyphenyl)methyl]piperidine-4-carboxylic acid

1-[(4-heptoxy-3-methoxyphenyl)methyl]piperidine-4-carboxylic acid (PubChem CID 54848223) has the molecular formula C21H33NO4 and a molecular weight of 363.50 g/mol. Its IUPAC name is 1-[(4-heptoxy-3-methoxyphenyl)methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(4-heptoxy-3-methoxyphenyl)methyl]piperidine-4-carboxylic acid
PubChem CID54848223
Molecular FormulaC21H33NO4
Molecular Weight363.50 g/mol
Exact Mass363.24
IUPAC Name1-[(4-heptoxy-3-methoxyphenyl)methyl]piperidine-4-carboxylic acid
SMILESCCCCCCCOc1ccc(CN2CCC(C(=O)O)CC2)cc1OC
InChIInChI=1S/C21H33NO4/c1-3-4-5-6-7-14-26-19-9-8-17(15-20(19)25-2)16-22-12-10-18(11-13-22)21(23)24/h8-9,15,18H,3-7,10-14,16H2,1-2H3,(H,23,24)
InChIKeyRCFNKGJUFZBGMD-UHFFFAOYSA-N
XLogP4.34
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.50
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-butoxy-3-ethoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 122036354
1-[(6,7-dimethoxynaphthalen-2-yl)methyl]piperidine-4-carboxylic acid
CID 166293062
1-(4-butoxy-3-methoxybenzoyl)piperidine-4-carboxylic acid
CID 45426979
ethyl 1-[(5-heptoxynaphthalen-2-yl)methyl]piperidine-4-carboxylate;1-[(5-heptoxynaphthalen-2-yl)methyl]piperidine-4-carboxylic acid
CID 159731859
1-[1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-3-yl]butan-1-one
CID 83980733
1-[(3-butoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4544564
(2S)-1-[(3-butoxy-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 122038768
1-[(3-methoxy-4-propoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 122040395
4-butoxy-N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-methoxybenzamide
CID 56552080
2-(3-methoxy-4-pentoxyphenyl)acetic acid
CID 7139436
1-[(4-methoxy-3-nitrophenyl)methyl]piperidine-4-carboxylic acid;hydrochloride
CID 119906663
1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidine-4-carboxamide;oxalic acid
CID 23724334

Frequently Asked Questions

What is the IUPAC name of 1-[(4-heptoxy-3-methoxyphenyl)methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(4-heptoxy-3-methoxyphenyl)methyl]piperidine-4-carboxylic acid (CID 54848223) is 1-[(4-heptoxy-3-methoxyphenyl)methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(4-heptoxy-3-methoxyphenyl)methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(4-heptoxy-3-methoxyphenyl)methyl]piperidine-4-carboxylic acid is CCCCCCCOc1ccc(CN2CCC(C(=O)O)CC2)cc1OC.
What is the InChIKey of 1-[(4-heptoxy-3-methoxyphenyl)methyl]piperidine-4-carboxylic acid?
The InChIKey is RCFNKGJUFZBGMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO4/c1-3-4-5-6-7-14-26-19-9-8-17(15-20(19)25-2)16-22-12-10-18(11-13-22)21(23)24/h8-9,15,18H,3-7,10-14,16H2,1-2H3,(H,23,24).
What are the key properties of 1-[(4-heptoxy-3-methoxyphenyl)methyl]piperidine-4-carboxylic acid?
1-[(4-heptoxy-3-methoxyphenyl)methyl]piperidine-4-carboxylic acid has a molecular weight of 363.50 g/mol, XLogP of 4.34, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-heptoxy-3-methoxyphenyl)methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 54848223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).