4-[3,5-dimethyl-4-(pyridin-3-ylmethoxy)benzoyl]morpholine-3-carboxylic acid

C20H22N2O5 — CID 120521755

IUPAC4-[3,5-dimethyl-4-(pyridin-3-ylmethoxy)benzoyl]morpholine-3-carboxylic acid
SMILESCc1cc(C(=O)N2CCOCC2C(=O)O)cc(C)c1OCc1cccnc1
InChIInChI=1S/C20H22N2O5/c1-13-8-16(19(23)22-6-7-26-12-17(22)20(24)25)9-14(2)18(13)27-11-15-4-3-5-21-10-15/h3-5,8-10,17H,6-7,11-12H2,1-2H3,(H,24,25)
InChIKeyDTAGQKREKVNTKU-UHFFFAOYSA-N
MW370.41 g/mol
LogP2.20
Rot. Bonds5

About 4-[3,5-dimethyl-4-(pyridin-3-ylmethoxy)benzoyl]morpholine-3-carboxylic acid

4-[3,5-dimethyl-4-(pyridin-3-ylmethoxy)benzoyl]morpholine-3-carboxylic acid (PubChem CID 120521755) has the molecular formula C20H22N2O5 and a molecular weight of 370.41 g/mol. Its IUPAC name is 4-[3,5-dimethyl-4-(pyridin-3-ylmethoxy)benzoyl]morpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-[3,5-dimethyl-4-(pyridin-3-ylmethoxy)benzoyl]morpholine-3-carboxylic acid
PubChem CID120521755
Molecular FormulaC20H22N2O5
Molecular Weight370.41 g/mol
Exact Mass370.15
IUPAC Name4-[3,5-dimethyl-4-(pyridin-3-ylmethoxy)benzoyl]morpholine-3-carboxylic acid
SMILESCc1cc(C(=O)N2CCOCC2C(=O)O)cc(C)c1OCc1cccnc1
InChIInChI=1S/C20H22N2O5/c1-13-8-16(19(23)22-6-7-26-12-17(22)20(24)25)9-14(2)18(13)27-11-15-4-3-5-21-10-15/h3-5,8-10,17H,6-7,11-12H2,1-2H3,(H,24,25)
InChIKeyDTAGQKREKVNTKU-UHFFFAOYSA-N
XLogP2.20
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3,5-dimethyl-4-(pyridin-3-ylmethoxy)benzoyl]piperidine-2-carboxylic acid
CID 102553984
[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-[3,5-dimethyl-4-(pyridin-3-ylmethoxy)phenyl]methanone
CID 124696407
[3,5-dimethyl-4-(pyridin-3-ylmethoxy)phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone
CID 112823978
1-[3,5-dimethyl-4-(pyridin-3-ylmethoxy)benzoyl]piperidine-4-carboxamide
CID 39717853
4-(4-phenylmethoxybenzoyl)morpholine-3-carboxylic acid
CID 119215842
[3,5-dimethyl-4-(pyridin-3-ylmethoxy)phenyl]-[(3R)-3-methylpiperazin-1-yl]methanone
CID 124620670
[3,5-dimethyl-4-(pyridin-3-ylmethoxy)phenyl]-(2-thiophen-3-ylpyrrolidin-1-yl)methanone
CID 71895409
(3R)-4-[3-(methoxymethyl)benzoyl]morpholine-3-carboxylic acid
CID 124513663
(3S)-4-(pyridine-4-carbonyl)morpholine-3-carboxylic acid
CID 124513224
N,3,5-trimethyl-4-(pyridin-3-ylmethoxy)benzamide
CID 166187994
1-[3-(pyridin-3-ylmethoxy)benzoyl]piperidine-2-carboxylic acid
CID 102553843
N'-[3,5-dimethyl-4-(pyridin-3-ylmethoxy)benzoyl]pyridine-3-carbohydrazide
CID 39716937

Frequently Asked Questions

What is the IUPAC name of 4-[3,5-dimethyl-4-(pyridin-3-ylmethoxy)benzoyl]morpholine-3-carboxylic acid?
The IUPAC name of 4-[3,5-dimethyl-4-(pyridin-3-ylmethoxy)benzoyl]morpholine-3-carboxylic acid (CID 120521755) is 4-[3,5-dimethyl-4-(pyridin-3-ylmethoxy)benzoyl]morpholine-3-carboxylic acid.
What is the SMILES notation for 4-[3,5-dimethyl-4-(pyridin-3-ylmethoxy)benzoyl]morpholine-3-carboxylic acid?
The canonical SMILES for 4-[3,5-dimethyl-4-(pyridin-3-ylmethoxy)benzoyl]morpholine-3-carboxylic acid is Cc1cc(C(=O)N2CCOCC2C(=O)O)cc(C)c1OCc1cccnc1.
What is the InChIKey of 4-[3,5-dimethyl-4-(pyridin-3-ylmethoxy)benzoyl]morpholine-3-carboxylic acid?
The InChIKey is DTAGQKREKVNTKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5/c1-13-8-16(19(23)22-6-7-26-12-17(22)20(24)25)9-14(2)18(13)27-11-15-4-3-5-21-10-15/h3-5,8-10,17H,6-7,11-12H2,1-2H3,(H,24,25).
What are the key properties of 4-[3,5-dimethyl-4-(pyridin-3-ylmethoxy)benzoyl]morpholine-3-carboxylic acid?
4-[3,5-dimethyl-4-(pyridin-3-ylmethoxy)benzoyl]morpholine-3-carboxylic acid has a molecular weight of 370.41 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-dimethyl-4-(pyridin-3-ylmethoxy)benzoyl]morpholine-3-carboxylic acid is sourced from PubChem (CID 120521755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).