N-(1-anthracen-9-ylethoxy)-3-formylcyclohexa-1,3-dien-1-amine oxide

C23H21NO3 — CID 163538470

IUPACN-(1-anthracen-9-ylethoxy)-3-formylcyclohexa-1,3-dien-1-amine oxide
SMILESCC(O[NH+]([O-])C1=CC(C=O)=CCC1)c1c2ccccc2cc2ccccc12
InChIInChI=1S/C23H21NO3/c1-16(27-24(26)20-10-6-7-17(13-20)15-25)23-21-11-4-2-8-18(21)14-19-9-3-5-12-22(19)23/h2-5,7-9,11-16,24H,6,10H2,1H3
InChIKeyDZAJQTYHTGTZDM-UHFFFAOYSA-N
MW359.43 g/mol
LogP4.17
Rot. Bonds5

About N-(1-anthracen-9-ylethoxy)-3-formylcyclohexa-1,3-dien-1-amine oxide

N-(1-anthracen-9-ylethoxy)-3-formylcyclohexa-1,3-dien-1-amine oxide (PubChem CID 163538470) has the molecular formula C23H21NO3 and a molecular weight of 359.43 g/mol. Its IUPAC name is N-(1-anthracen-9-ylethoxy)-3-formylcyclohexa-1,3-dien-1-amine oxide.

Molecular Properties

Compound NameN-(1-anthracen-9-ylethoxy)-3-formylcyclohexa-1,3-dien-1-amine oxide
PubChem CID163538470
Molecular FormulaC23H21NO3
Molecular Weight359.43 g/mol
Exact Mass359.15
IUPAC NameN-(1-anthracen-9-ylethoxy)-3-formylcyclohexa-1,3-dien-1-amine oxide
SMILESCC(O[NH+]([O-])C1=CC(C=O)=CCC1)c1c2ccccc2cc2ccccc12
InChIInChI=1S/C23H21NO3/c1-16(27-24(26)20-10-6-7-17(13-20)15-25)23-21-11-4-2-8-18(21)14-19-9-3-5-12-22(19)23/h2-5,7-9,11-16,24H,6,10H2,1H3
InChIKeyDZAJQTYHTGTZDM-UHFFFAOYSA-N
XLogP4.17
TPSA53.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

N-[(3-benzylnaphthalen-1-yl)methoxy]acetamide
CID 19967245
5-(Naphthalen-2-ylmethyl)-3-(2-phenylethyl)-2,5-dihydro-1,2-oxazole
CID 90967142
Ethyl 5-anthracen-9-yl-2,5-dihydro-1,2-oxazole-3-carboxylate
CID 91527948
1-(Anthracen-9-ylmethoxy)-6-methylpyridin-2-one
CID 11056156
5-[1-Anthracen-9-ylethoxy(oxido)amino]cyclohexa-1,5-diene-1-carbaldehyde
CID 163538471

Frequently Asked Questions

What is the IUPAC name of N-(1-anthracen-9-ylethoxy)-3-formylcyclohexa-1,3-dien-1-amine oxide?
The IUPAC name of N-(1-anthracen-9-ylethoxy)-3-formylcyclohexa-1,3-dien-1-amine oxide (CID 163538470) is N-(1-anthracen-9-ylethoxy)-3-formylcyclohexa-1,3-dien-1-amine oxide.
What is the SMILES notation for N-(1-anthracen-9-ylethoxy)-3-formylcyclohexa-1,3-dien-1-amine oxide?
The canonical SMILES for N-(1-anthracen-9-ylethoxy)-3-formylcyclohexa-1,3-dien-1-amine oxide is CC(O[NH+]([O-])C1=CC(C=O)=CCC1)c1c2ccccc2cc2ccccc12.
What is the InChIKey of N-(1-anthracen-9-ylethoxy)-3-formylcyclohexa-1,3-dien-1-amine oxide?
The InChIKey is DZAJQTYHTGTZDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO3/c1-16(27-24(26)20-10-6-7-17(13-20)15-25)23-21-11-4-2-8-18(21)14-19-9-3-5-12-22(19)23/h2-5,7-9,11-16,24H,6,10H2,1H3.
What are the key properties of N-(1-anthracen-9-ylethoxy)-3-formylcyclohexa-1,3-dien-1-amine oxide?
N-(1-anthracen-9-ylethoxy)-3-formylcyclohexa-1,3-dien-1-amine oxide has a molecular weight of 359.43 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-anthracen-9-ylethoxy)-3-formylcyclohexa-1,3-dien-1-amine oxide is sourced from PubChem (CID 163538470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).