5-[2-(diethylamino)ethyl]-8,9-dimethoxybenzo[c][1,8]phenanthrolin-6-one

C24H27N3O3 — CID 44556933

IUPAC5-[2-(diethylamino)ethyl]-8,9-dimethoxybenzo[c][1,8]phenanthrolin-6-one
SMILESCCN(CC)CCn1c(=O)c2cc(OC)c(OC)cc2c2ccc3cnccc3c21
InChIInChI=1S/C24H27N3O3/c1-5-26(6-2)11-12-27-23-17-9-10-25-15-16(17)7-8-18(23)19-13-21(29-3)22(30-4)14-20(19)24(27)28/h7-10,13-15H,5-6,11-12H2,1-4H3
InChIKeyJJDNEZWMMJNLGF-UHFFFAOYSA-N
MW405.50 g/mol
LogP4.06
Rot. Bonds7

About 5-[2-(diethylamino)ethyl]-8,9-dimethoxybenzo[c][1,8]phenanthrolin-6-one

5-[2-(diethylamino)ethyl]-8,9-dimethoxybenzo[c][1,8]phenanthrolin-6-one (PubChem CID 44556933) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is 5-[2-(diethylamino)ethyl]-8,9-dimethoxybenzo[c][1,8]phenanthrolin-6-one.

Molecular Properties

Compound Name5-[2-(diethylamino)ethyl]-8,9-dimethoxybenzo[c][1,8]phenanthrolin-6-one
PubChem CID44556933
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC Name5-[2-(diethylamino)ethyl]-8,9-dimethoxybenzo[c][1,8]phenanthrolin-6-one
SMILESCCN(CC)CCn1c(=O)c2cc(OC)c(OC)cc2c2ccc3cnccc3c21
InChIInChI=1S/C24H27N3O3/c1-5-26(6-2)11-12-27-23-17-9-10-25-15-16(17)7-8-18(23)19-13-21(29-3)22(30-4)14-20(19)24(27)28/h7-10,13-15H,5-6,11-12H2,1-4H3
InChIKeyJJDNEZWMMJNLGF-UHFFFAOYSA-N
XLogP4.06
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(diethylamino)ethyl]-8,9-dimethoxybenzo[c][1,8]phenanthrolin-6-one?
The IUPAC name of 5-[2-(diethylamino)ethyl]-8,9-dimethoxybenzo[c][1,8]phenanthrolin-6-one (CID 44556933) is 5-[2-(diethylamino)ethyl]-8,9-dimethoxybenzo[c][1,8]phenanthrolin-6-one.
What is the SMILES notation for 5-[2-(diethylamino)ethyl]-8,9-dimethoxybenzo[c][1,8]phenanthrolin-6-one?
The canonical SMILES for 5-[2-(diethylamino)ethyl]-8,9-dimethoxybenzo[c][1,8]phenanthrolin-6-one is CCN(CC)CCn1c(=O)c2cc(OC)c(OC)cc2c2ccc3cnccc3c21.
What is the InChIKey of 5-[2-(diethylamino)ethyl]-8,9-dimethoxybenzo[c][1,8]phenanthrolin-6-one?
The InChIKey is JJDNEZWMMJNLGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3/c1-5-26(6-2)11-12-27-23-17-9-10-25-15-16(17)7-8-18(23)19-13-21(29-3)22(30-4)14-20(19)24(27)28/h7-10,13-15H,5-6,11-12H2,1-4H3.
What are the key properties of 5-[2-(diethylamino)ethyl]-8,9-dimethoxybenzo[c][1,8]phenanthrolin-6-one?
5-[2-(diethylamino)ethyl]-8,9-dimethoxybenzo[c][1,8]phenanthrolin-6-one has a molecular weight of 405.50 g/mol, XLogP of 4.06, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(diethylamino)ethyl]-8,9-dimethoxybenzo[c][1,8]phenanthrolin-6-one is sourced from PubChem (CID 44556933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).