acetaldehyde;anisole;5-(4-cyclohexyloxyphenyl)-N,3-dimethyl-1,2-oxazol-4-amine;ethenoxyethane

C30H42N2O5 — CID 164901452

IUPACacetaldehyde;anisole;5-(4-cyclohexyloxyphenyl)-N,3-dimethyl-1,2-oxazol-4-amine;ethenoxyethane
SMILESC=COCC.CC=O.CNc1c(C)noc1-c1ccc(OC2CCCCC2)cc1.COc1ccccc1
InChIInChI=1S/C17H22N2O2.C7H8O.C4H8O.C2H4O/c1-12-16(18-2)17(21-19-12)13-8-10-15(11-9-13)20-14-6-4-3-5-7-14;1-8-7-5-3-2-4-6-7;1-3-5-4-2;1-2-3/h8-11,14,18H,3-7H2,1-2H3;2-6H,1H3;3H,1,4H2,2H3;2H,1H3
InChIKeyNSPGYBIXKOTAKS-UHFFFAOYSA-N
MW510.68 g/mol
LogP7.47
Rot. Bonds7

About acetaldehyde;anisole;5-(4-cyclohexyloxyphenyl)-N,3-dimethyl-1,2-oxazol-4-amine;ethenoxyethane

acetaldehyde;anisole;5-(4-cyclohexyloxyphenyl)-N,3-dimethyl-1,2-oxazol-4-amine;ethenoxyethane (PubChem CID 164901452) has the molecular formula C30H42N2O5 and a molecular weight of 510.68 g/mol. Its IUPAC name is acetaldehyde;anisole;5-(4-cyclohexyloxyphenyl)-N,3-dimethyl-1,2-oxazol-4-amine;ethenoxyethane.

Molecular Properties

Compound Nameacetaldehyde;anisole;5-(4-cyclohexyloxyphenyl)-N,3-dimethyl-1,2-oxazol-4-amine;ethenoxyethane
PubChem CID164901452
Molecular FormulaC30H42N2O5
Molecular Weight510.68 g/mol
Exact Mass510.31
IUPAC Nameacetaldehyde;anisole;5-(4-cyclohexyloxyphenyl)-N,3-dimethyl-1,2-oxazol-4-amine;ethenoxyethane
SMILESC=COCC.CC=O.CNc1c(C)noc1-c1ccc(OC2CCCCC2)cc1.COc1ccccc1
InChIInChI=1S/C17H22N2O2.C7H8O.C4H8O.C2H4O/c1-12-16(18-2)17(21-19-12)13-8-10-15(11-9-13)20-14-6-4-3-5-7-14;1-8-7-5-3-2-4-6-7;1-3-5-4-2;1-2-3/h8-11,14,18H,3-7H2,1-2H3;2-6H,1H3;3H,1,4H2,2H3;2H,1H3
InChIKeyNSPGYBIXKOTAKS-UHFFFAOYSA-N
XLogP7.47
TPSA82.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.68
LogP ≤ 57.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetaldehyde;anisole;5-(4-cyclohexyloxyphenyl)-N,3-dimethyl-1,2-oxazol-4-amine;ethenoxyethane?
The IUPAC name of acetaldehyde;anisole;5-(4-cyclohexyloxyphenyl)-N,3-dimethyl-1,2-oxazol-4-amine;ethenoxyethane (CID 164901452) is acetaldehyde;anisole;5-(4-cyclohexyloxyphenyl)-N,3-dimethyl-1,2-oxazol-4-amine;ethenoxyethane.
What is the SMILES notation for acetaldehyde;anisole;5-(4-cyclohexyloxyphenyl)-N,3-dimethyl-1,2-oxazol-4-amine;ethenoxyethane?
The canonical SMILES for acetaldehyde;anisole;5-(4-cyclohexyloxyphenyl)-N,3-dimethyl-1,2-oxazol-4-amine;ethenoxyethane is C=COCC.CC=O.CNc1c(C)noc1-c1ccc(OC2CCCCC2)cc1.COc1ccccc1.
What is the InChIKey of acetaldehyde;anisole;5-(4-cyclohexyloxyphenyl)-N,3-dimethyl-1,2-oxazol-4-amine;ethenoxyethane?
The InChIKey is NSPGYBIXKOTAKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2.C7H8O.C4H8O.C2H4O/c1-12-16(18-2)17(21-19-12)13-8-10-15(11-9-13)20-14-6-4-3-5-7-14;1-8-7-5-3-2-4-6-7;1-3-5-4-2;1-2-3/h8-11,14,18H,3-7H2,1-2H3;2-6H,1H3;3H,1,4H2,2H3;2H,1H3.
What are the key properties of acetaldehyde;anisole;5-(4-cyclohexyloxyphenyl)-N,3-dimethyl-1,2-oxazol-4-amine;ethenoxyethane?
acetaldehyde;anisole;5-(4-cyclohexyloxyphenyl)-N,3-dimethyl-1,2-oxazol-4-amine;ethenoxyethane has a molecular weight of 510.68 g/mol, XLogP of 7.47, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;anisole;5-(4-cyclohexyloxyphenyl)-N,3-dimethyl-1,2-oxazol-4-amine;ethenoxyethane is sourced from PubChem (CID 164901452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).