1-(4-butoxy-3-chloro-5-methoxybenzoyl)-5-methylpiperidine-3-carboxylic acid

C19H26ClNO5 — CID 122119227

IUPAC1-(4-butoxy-3-chloro-5-methoxybenzoyl)-5-methylpiperidine-3-carboxylic acid
SMILESCCCCOc1c(Cl)cc(C(=O)N2CC(C)CC(C(=O)O)C2)cc1OC
InChIInChI=1S/C19H26ClNO5/c1-4-5-6-26-17-15(20)8-13(9-16(17)25-3)18(22)21-10-12(2)7-14(11-21)19(23)24/h8-9,12,14H,4-7,10-11H2,1-3H3,(H,23,24)
InChIKeyZYZBLDQWUUVEIW-UHFFFAOYSA-N
MW383.87 g/mol
LogP3.71
Rot. Bonds7

About 1-(4-butoxy-3-chloro-5-methoxybenzoyl)-5-methylpiperidine-3-carboxylic acid

1-(4-butoxy-3-chloro-5-methoxybenzoyl)-5-methylpiperidine-3-carboxylic acid (PubChem CID 122119227) has the molecular formula C19H26ClNO5 and a molecular weight of 383.87 g/mol. Its IUPAC name is 1-(4-butoxy-3-chloro-5-methoxybenzoyl)-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-butoxy-3-chloro-5-methoxybenzoyl)-5-methylpiperidine-3-carboxylic acid
PubChem CID122119227
Molecular FormulaC19H26ClNO5
Molecular Weight383.87 g/mol
Exact Mass383.15
IUPAC Name1-(4-butoxy-3-chloro-5-methoxybenzoyl)-5-methylpiperidine-3-carboxylic acid
SMILESCCCCOc1c(Cl)cc(C(=O)N2CC(C)CC(C(=O)O)C2)cc1OC
InChIInChI=1S/C19H26ClNO5/c1-4-5-6-26-17-15(20)8-13(9-16(17)25-3)18(22)21-10-12(2)7-14(11-21)19(23)24/h8-9,12,14H,4-7,10-11H2,1-3H3,(H,23,24)
InChIKeyZYZBLDQWUUVEIW-UHFFFAOYSA-N
XLogP3.71
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.87
LogP ≤ 53.71
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-(3-chloro-4-ethoxy-5-methoxybenzoyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 167837907
(4-aminopiperidin-1-yl)-(4-butoxy-3-chloro-5-methoxyphenyl)methanone;hydrochloride
CID 119376097
4-(3-chloro-5-methoxy-4-propoxybenzoyl)morpholine-2-carboxylic acid
CID 119239798
(3R,4R)-1-(3-chloro-5-methoxy-4-propoxybenzoyl)-4-cyclopropylpyrrolidine-3-carboxylic acid
CID 120979083
1-(3-chloro-4-ethoxy-5-methoxybenzoyl)piperidine-4-carboxylic acid
CID 45427120
(3S)-1-[3-chloro-5-methoxy-4-(3-methylbutoxy)benzoyl]piperidine-3-carboxylic acid
CID 119113443
(4-butoxy-3-chloro-5-ethoxyphenyl)-piperidin-1-ylmethanone
CID 112759341
1-(3,4-dipropoxybenzoyl)-5-methylpiperidine-3-carboxylic acid
CID 122119202
[4-(3-aminopropoxy)piperidin-1-yl]-(4-butoxy-3-chloro-5-methoxyphenyl)methanone
CID 119664059
(3-chloro-4-ethoxy-5-methoxyphenyl)-(4-methylpiperidin-1-yl)methanone
CID 78768166
(3S)-1-(3-chloro-5-ethoxy-4-propoxybenzoyl)piperidine-3-carboxylic acid
CID 119113678
(4-butoxy-3-chloro-5-methoxyphenyl)-(2,3-dimethylpiperazin-1-yl)methanone
CID 120572680

Frequently Asked Questions

What is the IUPAC name of 1-(4-butoxy-3-chloro-5-methoxybenzoyl)-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-(4-butoxy-3-chloro-5-methoxybenzoyl)-5-methylpiperidine-3-carboxylic acid (CID 122119227) is 1-(4-butoxy-3-chloro-5-methoxybenzoyl)-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-(4-butoxy-3-chloro-5-methoxybenzoyl)-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-(4-butoxy-3-chloro-5-methoxybenzoyl)-5-methylpiperidine-3-carboxylic acid is CCCCOc1c(Cl)cc(C(=O)N2CC(C)CC(C(=O)O)C2)cc1OC.
What is the InChIKey of 1-(4-butoxy-3-chloro-5-methoxybenzoyl)-5-methylpiperidine-3-carboxylic acid?
The InChIKey is ZYZBLDQWUUVEIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClNO5/c1-4-5-6-26-17-15(20)8-13(9-16(17)25-3)18(22)21-10-12(2)7-14(11-21)19(23)24/h8-9,12,14H,4-7,10-11H2,1-3H3,(H,23,24).
What are the key properties of 1-(4-butoxy-3-chloro-5-methoxybenzoyl)-5-methylpiperidine-3-carboxylic acid?
1-(4-butoxy-3-chloro-5-methoxybenzoyl)-5-methylpiperidine-3-carboxylic acid has a molecular weight of 383.87 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butoxy-3-chloro-5-methoxybenzoyl)-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122119227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).