N,N-diethyl-2-[(4-methoxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-ylidene)amino]oxyethanamine

C21H33N3O2 — CID 90123180

IUPACN,N-diethyl-2-[(4-methoxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-ylidene)amino]oxyethanamine
SMILESCCN(CC)CCON=C1C2Cc3ccc(OC)cc3C1(C)CCN2C
InChIInChI=1S/C21H33N3O2/c1-6-24(7-2)12-13-26-22-20-19-14-16-8-9-17(25-5)15-18(16)21(20,3)10-11-23(19)4/h8-9,15,19H,6-7,10-14H2,1-5H3
InChIKeyLKBYYSFDFJGPLV-UHFFFAOYSA-N
MW359.51 g/mol
LogP2.93
Rot. Bonds7

About N,N-diethyl-2-[(4-methoxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-ylidene)amino]oxyethanamine

N,N-diethyl-2-[(4-methoxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-ylidene)amino]oxyethanamine (PubChem CID 90123180) has the molecular formula C21H33N3O2 and a molecular weight of 359.51 g/mol. Its IUPAC name is N,N-diethyl-2-[(4-methoxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-ylidene)amino]oxyethanamine.

Molecular Properties

Compound NameN,N-diethyl-2-[(4-methoxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-ylidene)amino]oxyethanamine
PubChem CID90123180
Molecular FormulaC21H33N3O2
Molecular Weight359.51 g/mol
Exact Mass359.26
IUPAC NameN,N-diethyl-2-[(4-methoxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-ylidene)amino]oxyethanamine
SMILESCCN(CC)CCON=C1C2Cc3ccc(OC)cc3C1(C)CCN2C
InChIInChI=1S/C21H33N3O2/c1-6-24(7-2)12-13-26-22-20-19-14-16-8-9-17(25-5)15-18(16)21(20,3)10-11-23(19)4/h8-9,15,19H,6-7,10-14H2,1-5H3
InChIKeyLKBYYSFDFJGPLV-UHFFFAOYSA-N
XLogP2.93
TPSA37.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.51
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(13E)-4-methoxy-1,10-dimethyl-13-propylidene-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene
CID 90153444
(1S,9R,13E)-4-methoxy-13-(methoxymethylidene)-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene
CID 118507305
(1S,9R,13R)-1-ethyl-4-methoxy-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene
CID 71167641
4-methoxy-10,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-ol
CID 90123000
(1S,13R)-1,13-diethyl-4-methoxy-10-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene
CID 90679103
(1S,9R,13S)-4-methoxy-1,10-dimethyl-N-propyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-amine
CID 126665191
2-(diethylamino)ethyl 4-(chloroamino)benzoate;(1S,9S,10S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 24739564
(1R,9R,10S)-4-methoxy-12,17-dimethyl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 118583905
4,4a-diethyl-6-methoxy-1-methyl-3,4,9,9a-tetrahydro-2H-indeno[2,1-b]pyridine
CID 623527
4'-methoxy-17'-methylspiro[1,3-dioxolane-2,13'-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10-tetraene]
CID 614768
(4bR,8aS,9S)-N-ethyl-3-methoxy-N,4b-dimethyl-6,7,8,8a,9,10-hexahydro-5H-phenanthren-9-amine
CID 155632379
2-[1-(aminomethyl)-6-methoxy-1,3-dihydroisoindol-2-yl]-N,N-diethylethanamine
CID 82545451

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[(4-methoxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-ylidene)amino]oxyethanamine?
The IUPAC name of N,N-diethyl-2-[(4-methoxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-ylidene)amino]oxyethanamine (CID 90123180) is N,N-diethyl-2-[(4-methoxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-ylidene)amino]oxyethanamine.
What is the SMILES notation for N,N-diethyl-2-[(4-methoxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-ylidene)amino]oxyethanamine?
The canonical SMILES for N,N-diethyl-2-[(4-methoxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-ylidene)amino]oxyethanamine is CCN(CC)CCON=C1C2Cc3ccc(OC)cc3C1(C)CCN2C.
What is the InChIKey of N,N-diethyl-2-[(4-methoxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-ylidene)amino]oxyethanamine?
The InChIKey is LKBYYSFDFJGPLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O2/c1-6-24(7-2)12-13-26-22-20-19-14-16-8-9-17(25-5)15-18(16)21(20,3)10-11-23(19)4/h8-9,15,19H,6-7,10-14H2,1-5H3.
What are the key properties of N,N-diethyl-2-[(4-methoxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-ylidene)amino]oxyethanamine?
N,N-diethyl-2-[(4-methoxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-ylidene)amino]oxyethanamine has a molecular weight of 359.51 g/mol, XLogP of 2.93, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[(4-methoxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-ylidene)amino]oxyethanamine is sourced from PubChem (CID 90123180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).