4-[6-[3-(dimethylamino)propoxymethyl]-2-ethyl-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaen-3-yl]phenol

C24H28N2O2 — CID 18706948

IUPAC4-[6-[3-(dimethylamino)propoxymethyl]-2-ethyl-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaen-3-yl]phenol
SMILESCCc1c(-c2ccc(O)cc2)c2cc(COCCCN(C)C)c3cccc1n32
InChIInChI=1S/C24H28N2O2/c1-4-20-22-8-5-7-21-18(16-28-14-6-13-25(2)3)15-23(26(21)22)24(20)17-9-11-19(27)12-10-17/h5,7-12,15,27H,4,6,13-14,16H2,1-3H3
InChIKeyIAEVDBIZALQZIW-UHFFFAOYSA-N
MW376.50 g/mol
LogP4.93
Rot. Bonds8

About 4-[6-[3-(dimethylamino)propoxymethyl]-2-ethyl-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaen-3-yl]phenol

4-[6-[3-(dimethylamino)propoxymethyl]-2-ethyl-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaen-3-yl]phenol (PubChem CID 18706948) has the molecular formula C24H28N2O2 and a molecular weight of 376.50 g/mol. Its IUPAC name is 4-[6-[3-(dimethylamino)propoxymethyl]-2-ethyl-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaen-3-yl]phenol.

Molecular Properties

Compound Name4-[6-[3-(dimethylamino)propoxymethyl]-2-ethyl-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaen-3-yl]phenol
PubChem CID18706948
Molecular FormulaC24H28N2O2
Molecular Weight376.50 g/mol
Exact Mass376.22
IUPAC Name4-[6-[3-(dimethylamino)propoxymethyl]-2-ethyl-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaen-3-yl]phenol
SMILESCCc1c(-c2ccc(O)cc2)c2cc(COCCCN(C)C)c3cccc1n32
InChIInChI=1S/C24H28N2O2/c1-4-20-22-8-5-7-21-18(16-28-14-6-13-25(2)3)15-23(26(21)22)24(20)17-9-11-19(27)12-10-17/h5,7-12,15,27H,4,6,13-14,16H2,1-3H3
InChIKeyIAEVDBIZALQZIW-UHFFFAOYSA-N
XLogP4.93
TPSA37.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[3-(dimethylamino)propoxymethyl]-2-ethyl-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaen-3-yl]phenol?
The IUPAC name of 4-[6-[3-(dimethylamino)propoxymethyl]-2-ethyl-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaen-3-yl]phenol (CID 18706948) is 4-[6-[3-(dimethylamino)propoxymethyl]-2-ethyl-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaen-3-yl]phenol.
What is the SMILES notation for 4-[6-[3-(dimethylamino)propoxymethyl]-2-ethyl-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaen-3-yl]phenol?
The canonical SMILES for 4-[6-[3-(dimethylamino)propoxymethyl]-2-ethyl-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaen-3-yl]phenol is CCc1c(-c2ccc(O)cc2)c2cc(COCCCN(C)C)c3cccc1n32.
What is the InChIKey of 4-[6-[3-(dimethylamino)propoxymethyl]-2-ethyl-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaen-3-yl]phenol?
The InChIKey is IAEVDBIZALQZIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O2/c1-4-20-22-8-5-7-21-18(16-28-14-6-13-25(2)3)15-23(26(21)22)24(20)17-9-11-19(27)12-10-17/h5,7-12,15,27H,4,6,13-14,16H2,1-3H3.
What are the key properties of 4-[6-[3-(dimethylamino)propoxymethyl]-2-ethyl-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaen-3-yl]phenol?
4-[6-[3-(dimethylamino)propoxymethyl]-2-ethyl-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaen-3-yl]phenol has a molecular weight of 376.50 g/mol, XLogP of 4.93, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[3-(dimethylamino)propoxymethyl]-2-ethyl-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaen-3-yl]phenol is sourced from PubChem (CID 18706948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).