(2-methylphenyl)-[8-[2-(oxan-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone

C22H31NO4 — CID 131658402

IUPAC(2-methylphenyl)-[8-[2-(oxan-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone
SMILESCc1ccccc1C(=O)N1CC2(C1)OCCC2CCOCC1CCOCC1
InChIInChI=1S/C22H31NO4/c1-17-4-2-3-5-20(17)21(24)23-15-22(16-23)19(9-13-27-22)8-12-26-14-18-6-10-25-11-7-18/h2-5,18-19H,6-16H2,1H3
InChIKeyPZIQBRBURYFQSL-UHFFFAOYSA-N
MW373.49 g/mol
LogP3.06
Rot. Bonds6

About (2-methylphenyl)-[8-[2-(oxan-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone

(2-methylphenyl)-[8-[2-(oxan-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone (PubChem CID 131658402) has the molecular formula C22H31NO4 and a molecular weight of 373.49 g/mol. Its IUPAC name is (2-methylphenyl)-[8-[2-(oxan-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone.

Molecular Properties

Compound Name(2-methylphenyl)-[8-[2-(oxan-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone
PubChem CID131658402
Molecular FormulaC22H31NO4
Molecular Weight373.49 g/mol
Exact Mass373.23
IUPAC Name(2-methylphenyl)-[8-[2-(oxan-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone
SMILESCc1ccccc1C(=O)N1CC2(C1)OCCC2CCOCC1CCOCC1
InChIInChI=1S/C22H31NO4/c1-17-4-2-3-5-20(17)21(24)23-15-22(16-23)19(9-13-27-22)8-12-26-14-18-6-10-25-11-7-18/h2-5,18-19H,6-16H2,1H3
InChIKeyPZIQBRBURYFQSL-UHFFFAOYSA-N
XLogP3.06
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.49
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-fluorophenyl)-[8-[2-(oxan-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone
CID 131663304
[(8R)-8-[2-(cyclopentylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]-(6-methyl-2-pyridinyl)methanone
CID 124816688
(3-fluoro-4-methylphenyl)-[8-(oxan-4-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone
CID 131658166
[(3aS,6aS)-3a-(oxan-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(2-methylphenyl)methanone
CID 97421425
[8-[2-(cyclopropylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]-quinolin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 155827653
1-[8-(cyclopropylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]-2-(2-methylphenyl)ethanone
CID 131649671
1,3-benzodioxol-5-yl-[8-[2-(cyclopropylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone
CID 131663962
(8S)-2-[(3-methoxyphenyl)methyl]-8-[2-(oxan-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octane
CID 124796778
[4-[2-(cyclopropylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-(3-methylthiophen-2-yl)methanone
CID 131659692
2-[(3-methoxyphenyl)methyl]-8-[2-(oxan-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octane
CID 131658782
[4-[2-(cyclopropylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-pyrimidin-2-ylmethanone
CID 131643624
[(4S)-4-[2-(cyclopropylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-(4,5-dimethylthiophen-2-yl)methanone
CID 124835536

Frequently Asked Questions

What is the IUPAC name of (2-methylphenyl)-[8-[2-(oxan-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone?
The IUPAC name of (2-methylphenyl)-[8-[2-(oxan-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone (CID 131658402) is (2-methylphenyl)-[8-[2-(oxan-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone.
What is the SMILES notation for (2-methylphenyl)-[8-[2-(oxan-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone?
The canonical SMILES for (2-methylphenyl)-[8-[2-(oxan-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone is Cc1ccccc1C(=O)N1CC2(C1)OCCC2CCOCC1CCOCC1.
What is the InChIKey of (2-methylphenyl)-[8-[2-(oxan-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone?
The InChIKey is PZIQBRBURYFQSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO4/c1-17-4-2-3-5-20(17)21(24)23-15-22(16-23)19(9-13-27-22)8-12-26-14-18-6-10-25-11-7-18/h2-5,18-19H,6-16H2,1H3.
What are the key properties of (2-methylphenyl)-[8-[2-(oxan-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone?
(2-methylphenyl)-[8-[2-(oxan-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone has a molecular weight of 373.49 g/mol, XLogP of 3.06, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylphenyl)-[8-[2-(oxan-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone is sourced from PubChem (CID 131658402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).