4-[1-(2-methylbenzoyl)piperidine-4-carbonyl]-1,4-oxazepane-6-carboxylic acid

C20H26N2O5 — CID 138379726

IUPAC4-[1-(2-methylbenzoyl)piperidine-4-carbonyl]-1,4-oxazepane-6-carboxylic acid
SMILESCc1ccccc1C(=O)N1CCC(C(=O)N2CCOCC(C(=O)O)C2)CC1
InChIInChI=1S/C20H26N2O5/c1-14-4-2-3-5-17(14)19(24)21-8-6-15(7-9-21)18(23)22-10-11-27-13-16(12-22)20(25)26/h2-5,15-16H,6-13H2,1H3,(H,25,26)
InChIKeyHYTZVAMQROVEMY-UHFFFAOYSA-N
MW374.44 g/mol
LogP1.41
Rot. Bonds3

About 4-[1-(2-methylbenzoyl)piperidine-4-carbonyl]-1,4-oxazepane-6-carboxylic acid

4-[1-(2-methylbenzoyl)piperidine-4-carbonyl]-1,4-oxazepane-6-carboxylic acid (PubChem CID 138379726) has the molecular formula C20H26N2O5 and a molecular weight of 374.44 g/mol. Its IUPAC name is 4-[1-(2-methylbenzoyl)piperidine-4-carbonyl]-1,4-oxazepane-6-carboxylic acid.

Molecular Properties

Compound Name4-[1-(2-methylbenzoyl)piperidine-4-carbonyl]-1,4-oxazepane-6-carboxylic acid
PubChem CID138379726
Molecular FormulaC20H26N2O5
Molecular Weight374.44 g/mol
Exact Mass374.18
IUPAC Name4-[1-(2-methylbenzoyl)piperidine-4-carbonyl]-1,4-oxazepane-6-carboxylic acid
SMILESCc1ccccc1C(=O)N1CCC(C(=O)N2CCOCC(C(=O)O)C2)CC1
InChIInChI=1S/C20H26N2O5/c1-14-4-2-3-5-17(14)19(24)21-8-6-15(7-9-21)18(23)22-10-11-27-13-16(12-22)20(25)26/h2-5,15-16H,6-13H2,1H3,(H,25,26)
InChIKeyHYTZVAMQROVEMY-UHFFFAOYSA-N
XLogP1.41
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(2-methylbenzoyl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 70845735
[1-(2,3-dimethylbenzoyl)piperidin-4-yl]-morpholin-4-ylmethanone
CID 38490689
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-(2-methylbenzoyl)piperidin-4-yl]methanone
CID 40880014
[6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-[1-(2-methylbenzoyl)piperidin-4-yl]methanone
CID 137344390
[3-(1-hydroxycyclopropyl)piperidin-1-yl]-[1-(2-methylbenzoyl)piperidin-4-yl]methanone
CID 138381659
ethyl 4-[1-(2-methylbenzoyl)piperidine-4-carbonyl]piperazine-1-carboxylate
CID 3152307
azepan-1-yl-(2-methylphenyl)methanone
CID 4616576
(3R)-1-(2-morpholin-4-ylbenzoyl)pyrrolidine-3-carboxylic acid
CID 125148963
(2-methylphenyl)-(3-morpholin-4-ylpyrrolidin-1-yl)methanone
CID 110472085
azepan-1-yl-[1-(2,3-dimethylbenzoyl)piperidin-4-yl]methanone
CID 134029841
(3R)-1-[(3R)-oxolane-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 94917604
morpholin-4-yl-[1-(naphthalene-1-carbonyl)piperidin-4-yl]methanone
CID 17400895

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-methylbenzoyl)piperidine-4-carbonyl]-1,4-oxazepane-6-carboxylic acid?
The IUPAC name of 4-[1-(2-methylbenzoyl)piperidine-4-carbonyl]-1,4-oxazepane-6-carboxylic acid (CID 138379726) is 4-[1-(2-methylbenzoyl)piperidine-4-carbonyl]-1,4-oxazepane-6-carboxylic acid.
What is the SMILES notation for 4-[1-(2-methylbenzoyl)piperidine-4-carbonyl]-1,4-oxazepane-6-carboxylic acid?
The canonical SMILES for 4-[1-(2-methylbenzoyl)piperidine-4-carbonyl]-1,4-oxazepane-6-carboxylic acid is Cc1ccccc1C(=O)N1CCC(C(=O)N2CCOCC(C(=O)O)C2)CC1.
What is the InChIKey of 4-[1-(2-methylbenzoyl)piperidine-4-carbonyl]-1,4-oxazepane-6-carboxylic acid?
The InChIKey is HYTZVAMQROVEMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O5/c1-14-4-2-3-5-17(14)19(24)21-8-6-15(7-9-21)18(23)22-10-11-27-13-16(12-22)20(25)26/h2-5,15-16H,6-13H2,1H3,(H,25,26).
What are the key properties of 4-[1-(2-methylbenzoyl)piperidine-4-carbonyl]-1,4-oxazepane-6-carboxylic acid?
4-[1-(2-methylbenzoyl)piperidine-4-carbonyl]-1,4-oxazepane-6-carboxylic acid has a molecular weight of 374.44 g/mol, XLogP of 1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-methylbenzoyl)piperidine-4-carbonyl]-1,4-oxazepane-6-carboxylic acid is sourced from PubChem (CID 138379726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).