1-(3,4-dipropoxybenzoyl)-5-methylpiperidine-3-carboxylic acid

C20H29NO5 — CID 122119202

IUPAC1-(3,4-dipropoxybenzoyl)-5-methylpiperidine-3-carboxylic acid
SMILESCCCOc1ccc(C(=O)N2CC(C)CC(C(=O)O)C2)cc1OCCC
InChIInChI=1S/C20H29NO5/c1-4-8-25-17-7-6-15(11-18(17)26-9-5-2)19(22)21-12-14(3)10-16(13-21)20(23)24/h6-7,11,14,16H,4-5,8-10,12-13H2,1-3H3,(H,23,24)
InChIKeyBFMNYULNQZEXAS-UHFFFAOYSA-N
MW363.45 g/mol
LogP3.45
Rot. Bonds8

About 1-(3,4-dipropoxybenzoyl)-5-methylpiperidine-3-carboxylic acid

1-(3,4-dipropoxybenzoyl)-5-methylpiperidine-3-carboxylic acid (PubChem CID 122119202) has the molecular formula C20H29NO5 and a molecular weight of 363.45 g/mol. Its IUPAC name is 1-(3,4-dipropoxybenzoyl)-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3,4-dipropoxybenzoyl)-5-methylpiperidine-3-carboxylic acid
PubChem CID122119202
Molecular FormulaC20H29NO5
Molecular Weight363.45 g/mol
Exact Mass363.20
IUPAC Name1-(3,4-dipropoxybenzoyl)-5-methylpiperidine-3-carboxylic acid
SMILESCCCOc1ccc(C(=O)N2CC(C)CC(C(=O)O)C2)cc1OCCC
InChIInChI=1S/C20H29NO5/c1-4-8-25-17-7-6-15(11-18(17)26-9-5-2)19(22)21-12-14(3)10-16(13-21)20(23)24/h6-7,11,14,16H,4-5,8-10,12-13H2,1-3H3,(H,23,24)
InChIKeyBFMNYULNQZEXAS-UHFFFAOYSA-N
XLogP3.45
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.45
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-(3-ethoxy-4-propoxybenzoyl)piperidine-3-carboxylic acid
CID 119113504
1-(3,4-dimethylbenzoyl)-5-methylpiperidine-3-carboxylic acid
CID 122119496
1-[(5-chloro-2-propoxyphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102124
1-[4-(3-methoxypropoxy)benzoyl]-5-methylpiperidine-3-carboxylic acid
CID 122118061
1-(4-butoxy-3-chloro-5-methoxybenzoyl)-5-methylpiperidine-3-carboxylic acid
CID 122119227
1-[(4-fluoro-2-propoxyphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102573
1-(3,4-diethoxybenzoyl)piperidine-4-carboxylic acid
CID 16771876
1-(1,3-dihydro-2-benzofuran-5-carbonyl)-5-methylpiperidine-3-carboxylic acid
CID 122118428
1-[2-(2-methoxyethoxy)benzoyl]-5-methylpiperidine-3-carboxylic acid
CID 122119800
5-methyl-1-(quinoline-6-carbonyl)piperidine-3-carboxylic acid
CID 122117740
1-(4-butoxy-3-methoxybenzoyl)piperidine-4-carboxylic acid
CID 45426979
[(3R)-3-aminopyrrolidin-1-yl]-(3-ethoxy-4-propoxyphenyl)methanone
CID 119412089

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dipropoxybenzoyl)-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-(3,4-dipropoxybenzoyl)-5-methylpiperidine-3-carboxylic acid (CID 122119202) is 1-(3,4-dipropoxybenzoyl)-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-(3,4-dipropoxybenzoyl)-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-(3,4-dipropoxybenzoyl)-5-methylpiperidine-3-carboxylic acid is CCCOc1ccc(C(=O)N2CC(C)CC(C(=O)O)C2)cc1OCCC.
What is the InChIKey of 1-(3,4-dipropoxybenzoyl)-5-methylpiperidine-3-carboxylic acid?
The InChIKey is BFMNYULNQZEXAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO5/c1-4-8-25-17-7-6-15(11-18(17)26-9-5-2)19(22)21-12-14(3)10-16(13-21)20(23)24/h6-7,11,14,16H,4-5,8-10,12-13H2,1-3H3,(H,23,24).
What are the key properties of 1-(3,4-dipropoxybenzoyl)-5-methylpiperidine-3-carboxylic acid?
1-(3,4-dipropoxybenzoyl)-5-methylpiperidine-3-carboxylic acid has a molecular weight of 363.45 g/mol, XLogP of 3.45, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dipropoxybenzoyl)-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122119202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).