3-[3-[[5-methyl-2-(5-methylcyclohexa-1,5-dien-1-yl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxypropan-1-amine

C21H32N2O3 — CID 142936254

IUPAC3-[3-[[5-methyl-2-(5-methylcyclohexa-1,5-dien-1-yl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxypropan-1-amine
SMILESCC1=CC(c2nc(COC3CCCC(OCCCN)C3)c(C)o2)=CCC1
InChIInChI=1S/C21H32N2O3/c1-15-6-3-7-17(12-15)21-23-20(16(2)26-21)14-25-19-9-4-8-18(13-19)24-11-5-10-22/h7,12,18-19H,3-6,8-11,13-14,22H2,1-2H3
InChIKeyYWQCNYMFDRZRJN-UHFFFAOYSA-N
MW360.50 g/mol
LogP4.30
Rot. Bonds8

About 3-[3-[[5-methyl-2-(5-methylcyclohexa-1,5-dien-1-yl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxypropan-1-amine

3-[3-[[5-methyl-2-(5-methylcyclohexa-1,5-dien-1-yl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxypropan-1-amine (PubChem CID 142936254) has the molecular formula C21H32N2O3 and a molecular weight of 360.50 g/mol. Its IUPAC name is 3-[3-[[5-methyl-2-(5-methylcyclohexa-1,5-dien-1-yl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxypropan-1-amine.

Molecular Properties

Compound Name3-[3-[[5-methyl-2-(5-methylcyclohexa-1,5-dien-1-yl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxypropan-1-amine
PubChem CID142936254
Molecular FormulaC21H32N2O3
Molecular Weight360.50 g/mol
Exact Mass360.24
IUPAC Name3-[3-[[5-methyl-2-(5-methylcyclohexa-1,5-dien-1-yl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxypropan-1-amine
SMILESCC1=CC(c2nc(COC3CCCC(OCCCN)C3)c(C)o2)=CCC1
InChIInChI=1S/C21H32N2O3/c1-15-6-3-7-17(12-15)21-23-20(16(2)26-21)14-25-19-9-4-8-18(13-19)24-11-5-10-22/h7,12,18-19H,3-6,8-11,13-14,22H2,1-2H3
InChIKeyYWQCNYMFDRZRJN-UHFFFAOYSA-N
XLogP4.30
TPSA70.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(1R,3S)-3-[[2-(4-fluorocyclohexa-1,3-dien-1-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxyacetaldehyde
CID 89167273
3-[[2-(4-Fluorocyclohexa-1,5-dien-1-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexan-1-ol
CID 142936361
[(2Z)-1-[4-[[(1S,3R)-3-(2-ethoxycarbonylprop-2-enoxy)cyclohexyl]oxymethyl]-5-methyl-1,3-oxazol-2-yl]penta-2,4-dienylidene]tungsten
CID 59659254
Acetylene;ethane;3-[3-[[5-methyl-2-(5-methylcyclohexa-1,5-dien-1-yl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxypropan-1-amine
CID 142936253
ethane;ethyl 1-[[3-[[2-[(2E,4Z)-hepta-2,4-dien-2-yl]-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]cyclopropane-1-carboxylate
CID 142936454
ethyl 2-[[3-[[5-methyl-2-(5-methylcyclohexa-1,5-dien-1-yl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]prop-2-enoate;N-methylpent-4-en-1-amine
CID 142936519
[(2Z)-1-[4-[[(1S,3R)-3-(2-ethoxycarbonylprop-2-enoxy)cyclohexyl]oxymethyl]-5-methyl-1,3-oxazol-2-yl]penta-2,4-dienylidene]tungsten
CID 59659255
ethyl 1-[[3-[[2-[(2E,4Z)-hepta-2,4-dien-2-yl]-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]cyclopropane-1-carboxylate
CID 142936455
Ethyl 2-[[3-[[5-methyl-2-(5-methylcyclohexa-1,5-dien-1-yl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]prop-2-enoate
CID 142936520

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[5-methyl-2-(5-methylcyclohexa-1,5-dien-1-yl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxypropan-1-amine?
The IUPAC name of 3-[3-[[5-methyl-2-(5-methylcyclohexa-1,5-dien-1-yl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxypropan-1-amine (CID 142936254) is 3-[3-[[5-methyl-2-(5-methylcyclohexa-1,5-dien-1-yl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxypropan-1-amine.
What is the SMILES notation for 3-[3-[[5-methyl-2-(5-methylcyclohexa-1,5-dien-1-yl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxypropan-1-amine?
The canonical SMILES for 3-[3-[[5-methyl-2-(5-methylcyclohexa-1,5-dien-1-yl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxypropan-1-amine is CC1=CC(c2nc(COC3CCCC(OCCCN)C3)c(C)o2)=CCC1.
What is the InChIKey of 3-[3-[[5-methyl-2-(5-methylcyclohexa-1,5-dien-1-yl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxypropan-1-amine?
The InChIKey is YWQCNYMFDRZRJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O3/c1-15-6-3-7-17(12-15)21-23-20(16(2)26-21)14-25-19-9-4-8-18(13-19)24-11-5-10-22/h7,12,18-19H,3-6,8-11,13-14,22H2,1-2H3.
What are the key properties of 3-[3-[[5-methyl-2-(5-methylcyclohexa-1,5-dien-1-yl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxypropan-1-amine?
3-[3-[[5-methyl-2-(5-methylcyclohexa-1,5-dien-1-yl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxypropan-1-amine has a molecular weight of 360.50 g/mol, XLogP of 4.30, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[5-methyl-2-(5-methylcyclohexa-1,5-dien-1-yl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxypropan-1-amine is sourced from PubChem (CID 142936254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).