[3-(2-ethylanilino)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-(4-methoxycyclohexyl)methanone

C22H29N3O3 — CID 98135079

IUPAC[3-(2-ethylanilino)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-(4-methoxycyclohexyl)methanone
SMILESCCc1ccccc1Nc1noc2c1CN(C(=O)C1CCC(OC)CC1)CC2
InChIInChI=1S/C22H29N3O3/c1-3-15-6-4-5-7-19(15)23-21-18-14-25(13-12-20(18)28-24-21)22(26)16-8-10-17(27-2)11-9-16/h4-7,16-17H,3,8-14H2,1-2H3,(H,23,24)
InChIKeyXTITWWFCFCKTSN-UHFFFAOYSA-N
MW383.49 g/mol
LogP4.07
Rot. Bonds5

About [3-(2-ethylanilino)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-(4-methoxycyclohexyl)methanone

[3-(2-ethylanilino)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-(4-methoxycyclohexyl)methanone (PubChem CID 98135079) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is [3-(2-ethylanilino)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-(4-methoxycyclohexyl)methanone.

Molecular Properties

Compound Name[3-(2-ethylanilino)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-(4-methoxycyclohexyl)methanone
PubChem CID98135079
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC Name[3-(2-ethylanilino)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-(4-methoxycyclohexyl)methanone
SMILESCCc1ccccc1Nc1noc2c1CN(C(=O)C1CCC(OC)CC1)CC2
InChIInChI=1S/C22H29N3O3/c1-3-15-6-4-5-7-19(15)23-21-18-14-25(13-12-20(18)28-24-21)22(26)16-8-10-17(27-2)11-9-16/h4-7,16-17H,3,8-14H2,1-2H3,(H,23,24)
InChIKeyXTITWWFCFCKTSN-UHFFFAOYSA-N
XLogP4.07
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-(2-ethylanilino)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-(4-methoxycyclohexyl)methanone?
The IUPAC name of [3-(2-ethylanilino)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-(4-methoxycyclohexyl)methanone (CID 98135079) is [3-(2-ethylanilino)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-(4-methoxycyclohexyl)methanone.
What is the SMILES notation for [3-(2-ethylanilino)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-(4-methoxycyclohexyl)methanone?
The canonical SMILES for [3-(2-ethylanilino)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-(4-methoxycyclohexyl)methanone is CCc1ccccc1Nc1noc2c1CN(C(=O)C1CCC(OC)CC1)CC2.
What is the InChIKey of [3-(2-ethylanilino)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-(4-methoxycyclohexyl)methanone?
The InChIKey is XTITWWFCFCKTSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3/c1-3-15-6-4-5-7-19(15)23-21-18-14-25(13-12-20(18)28-24-21)22(26)16-8-10-17(27-2)11-9-16/h4-7,16-17H,3,8-14H2,1-2H3,(H,23,24).
What are the key properties of [3-(2-ethylanilino)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-(4-methoxycyclohexyl)methanone?
[3-(2-ethylanilino)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-(4-methoxycyclohexyl)methanone has a molecular weight of 383.49 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-ethylanilino)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-(4-methoxycyclohexyl)methanone is sourced from PubChem (CID 98135079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).