ethyl 4-[2-(dimethylamino)ethylamino]benzo[h]quinoline-3-carboxylate

C20H23N3O2 — CID 709126

IUPACethyl 4-[2-(dimethylamino)ethylamino]benzo[h]quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2c(ccc3ccccc32)c1NCCN(C)C
InChIInChI=1S/C20H23N3O2/c1-4-25-20(24)17-13-22-18-15-8-6-5-7-14(15)9-10-16(18)19(17)21-11-12-23(2)3/h5-10,13H,4,11-12H2,1-3H3,(H,21,22)
InChIKeySBHIFTIUVDWWMO-UHFFFAOYSA-N
MW337.42 g/mol
LogP3.54
Rot. Bonds6

About ethyl 4-[2-(dimethylamino)ethylamino]benzo[h]quinoline-3-carboxylate

ethyl 4-[2-(dimethylamino)ethylamino]benzo[h]quinoline-3-carboxylate (PubChem CID 709126) has the molecular formula C20H23N3O2 and a molecular weight of 337.42 g/mol. Its IUPAC name is ethyl 4-[2-(dimethylamino)ethylamino]benzo[h]quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(dimethylamino)ethylamino]benzo[h]quinoline-3-carboxylate
PubChem CID709126
Molecular FormulaC20H23N3O2
Molecular Weight337.42 g/mol
Exact Mass337.18
IUPAC Nameethyl 4-[2-(dimethylamino)ethylamino]benzo[h]quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2c(ccc3ccccc32)c1NCCN(C)C
InChIInChI=1S/C20H23N3O2/c1-4-25-20(24)17-13-22-18-15-8-6-5-7-14(15)9-10-16(18)19(17)21-11-12-23(2)3/h5-10,13H,4,11-12H2,1-3H3,(H,21,22)
InChIKeySBHIFTIUVDWWMO-UHFFFAOYSA-N
XLogP3.54
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 ethyl 4-[2-(dimethylamino)ethylamino]benzo[h]quinoline-3-carboxylate?
The IUPAC name of ethyl 4-[2-(dimethylamino)ethylamino]benzo[h]quinoline-3-carboxylate (CID 709126) is ethyl 4-[2-(dimethylamino)ethylamino]benzo[h]quinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-[2-(dimethylamino)ethylamino]benzo[h]quinoline-3-carboxylate?
The canonical SMILES for ethyl 4-[2-(dimethylamino)ethylamino]benzo[h]quinoline-3-carboxylate is CCOC(=O)c1cnc2c(ccc3ccccc32)c1NCCN(C)C.
What is the InChIKey of ethyl 4-[2-(dimethylamino)ethylamino]benzo[h]quinoline-3-carboxylate?
The InChIKey is SBHIFTIUVDWWMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2/c1-4-25-20(24)17-13-22-18-15-8-6-5-7-14(15)9-10-16(18)19(17)21-11-12-23(2)3/h5-10,13H,4,11-12H2,1-3H3,(H,21,22).
What are the key properties of ethyl 4-[2-(dimethylamino)ethylamino]benzo[h]quinoline-3-carboxylate?
ethyl 4-[2-(dimethylamino)ethylamino]benzo[h]quinoline-3-carboxylate has a molecular weight of 337.42 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(dimethylamino)ethylamino]benzo[h]quinoline-3-carboxylate is sourced from PubChem (CID 709126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).