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

C27H46N2O3 — CID 142936253

IUPACacetylene;ethane;3-[3-[[5-methyl-2-(5-methylcyclohexa-1,5-dien-1-yl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxypropan-1-amine
SMILESC#C.CC.CC.CC1=CC(c2nc(COC3CCCC(OCCCN)C3)c(C)o2)=CCC1
InChIInChI=1S/C21H32N2O3.2C2H6.C2H2/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;3*1-2/h7,12,18-19H,3-6,8-11,13-14,22H2,1-2H3;2*1-2H3;1-2H
InChIKeyCIPONFSBPSTDGL-UHFFFAOYSA-N
MW446.68 g/mol
LogP6.60
Rot. Bonds8

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

acetylene;ethane;3-[3-[[5-methyl-2-(5-methylcyclohexa-1,5-dien-1-yl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxypropan-1-amine (PubChem CID 142936253) has the molecular formula C27H46N2O3 and a molecular weight of 446.68 g/mol. Its IUPAC name is acetylene;ethane;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 Nameacetylene;ethane;3-[3-[[5-methyl-2-(5-methylcyclohexa-1,5-dien-1-yl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxypropan-1-amine
PubChem CID142936253
Molecular FormulaC27H46N2O3
Molecular Weight446.68 g/mol
Exact Mass446.35
IUPAC Nameacetylene;ethane;3-[3-[[5-methyl-2-(5-methylcyclohexa-1,5-dien-1-yl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxypropan-1-amine
SMILESC#C.CC.CC.CC1=CC(c2nc(COC3CCCC(OCCCN)C3)c(C)o2)=CCC1
InChIInChI=1S/C21H32N2O3.2C2H6.C2H2/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;3*1-2/h7,12,18-19H,3-6,8-11,13-14,22H2,1-2H3;2*1-2H3;1-2H
InChIKeyCIPONFSBPSTDGL-UHFFFAOYSA-N
XLogP6.60
TPSA70.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.68
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze acetylene;ethane;3-[3-[[5-methyl-2-(5-methylcyclohexa-1,5-dien-1-yl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxypropan-1-amine with MolForge

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Related Compounds

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
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
3-[3-[[5-Methyl-2-(5-methylcyclohexa-1,5-dien-1-yl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxypropan-1-amine
CID 142936254
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 acetylene;ethane;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 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) is acetylene;ethane;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 acetylene;ethane;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 acetylene;ethane;3-[3-[[5-methyl-2-(5-methylcyclohexa-1,5-dien-1-yl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxypropan-1-amine is C#C.CC.CC.CC1=CC(c2nc(COC3CCCC(OCCCN)C3)c(C)o2)=CCC1.
What is the InChIKey of acetylene;ethane;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 CIPONFSBPSTDGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O3.2C2H6.C2H2/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;3*1-2/h7,12,18-19H,3-6,8-11,13-14,22H2,1-2H3;2*1-2H3;1-2H.
What are the key properties of acetylene;ethane;3-[3-[[5-methyl-2-(5-methylcyclohexa-1,5-dien-1-yl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxypropan-1-amine?
acetylene;ethane;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 446.68 g/mol, XLogP of 6.60, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;ethane;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 142936253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).