ethyl 3-[2-(diethylamino)ethylamino]benzo[h]cinnoline-4-carboxylate

C21H26N4O2 — CID 11566806

IUPACethyl 3-[2-(diethylamino)ethylamino]benzo[h]cinnoline-4-carboxylate
SMILESCCOC(=O)c1c(NCCN(CC)CC)nnc2c1ccc1ccccc12
InChIInChI=1S/C21H26N4O2/c1-4-25(5-2)14-13-22-20-18(21(26)27-6-3)17-12-11-15-9-7-8-10-16(15)19(17)23-24-20/h7-12H,4-6,13-14H2,1-3H3,(H,22,24)
InChIKeyWUSRDIKRJPAFJX-UHFFFAOYSA-N
MW366.47 g/mol
LogP3.71
Rot. Bonds8

About ethyl 3-[2-(diethylamino)ethylamino]benzo[h]cinnoline-4-carboxylate

ethyl 3-[2-(diethylamino)ethylamino]benzo[h]cinnoline-4-carboxylate (PubChem CID 11566806) has the molecular formula C21H26N4O2 and a molecular weight of 366.47 g/mol. Its IUPAC name is ethyl 3-[2-(diethylamino)ethylamino]benzo[h]cinnoline-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-[2-(diethylamino)ethylamino]benzo[h]cinnoline-4-carboxylate
PubChem CID11566806
Molecular FormulaC21H26N4O2
Molecular Weight366.47 g/mol
Exact Mass366.21
IUPAC Nameethyl 3-[2-(diethylamino)ethylamino]benzo[h]cinnoline-4-carboxylate
SMILESCCOC(=O)c1c(NCCN(CC)CC)nnc2c1ccc1ccccc12
InChIInChI=1S/C21H26N4O2/c1-4-25(5-2)14-13-22-20-18(21(26)27-6-3)17-12-11-15-9-7-8-10-16(15)19(17)23-24-20/h7-12H,4-6,13-14H2,1-3H3,(H,22,24)
InChIKeyWUSRDIKRJPAFJX-UHFFFAOYSA-N
XLogP3.71
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tetraethyl octacyclo[16.16.0.02,15.05,14.06,11.019,32.022,31.023,28]tetratriaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29,31,33-heptadecaene-3,4,20,21-tetracarboxylate
CID 134962471
4-[2-(diethylamino)ethylamino]quinazoline-2-carboxylic acid
CID 62407799
diethyl phenanthrene-9,10-dicarboxylate
CID 135029572
2-(diethylamino)ethyl acridine-9-carboxylate;hydrochloride
CID 138400827
4-[[[4-[2-(diethylamino)ethylamino]quinazolin-2-yl]amino]methyl]cyclohexane-1-carboxamide
CID 67719987
4-[[[4-[2-(diethylamino)ethylamino]-8-methoxyquinazolin-2-yl]amino]methyl]cyclohexane-1-carboxamide
CID 67720335
triethyl pyrene-1,2,3-tricarboxylate
CID 10093467
3-N-[2-(diethylamino)ethyl]quinoxaline-2,3-diamine
CID 102983578
ethyl 5-methyl-3-(2-methylnaphthalen-1-yl)-1,2-oxazole-4-carboxylate
CID 102309200
ethyl chrysene-1-carboxylate
CID 86251232
methyl 2-[4-[2-(diethylamino)ethylamino]-2-methylquinolin-3-yl]acetate
CID 110432531
ethyl 3-amino-1-bromoisoquinoline-4-carboxylate
CID 14472958

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(diethylamino)ethylamino]benzo[h]cinnoline-4-carboxylate?
The IUPAC name of ethyl 3-[2-(diethylamino)ethylamino]benzo[h]cinnoline-4-carboxylate (CID 11566806) is ethyl 3-[2-(diethylamino)ethylamino]benzo[h]cinnoline-4-carboxylate.
What is the SMILES notation for ethyl 3-[2-(diethylamino)ethylamino]benzo[h]cinnoline-4-carboxylate?
The canonical SMILES for ethyl 3-[2-(diethylamino)ethylamino]benzo[h]cinnoline-4-carboxylate is CCOC(=O)c1c(NCCN(CC)CC)nnc2c1ccc1ccccc12.
What is the InChIKey of ethyl 3-[2-(diethylamino)ethylamino]benzo[h]cinnoline-4-carboxylate?
The InChIKey is WUSRDIKRJPAFJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2/c1-4-25(5-2)14-13-22-20-18(21(26)27-6-3)17-12-11-15-9-7-8-10-16(15)19(17)23-24-20/h7-12H,4-6,13-14H2,1-3H3,(H,22,24).
What are the key properties of ethyl 3-[2-(diethylamino)ethylamino]benzo[h]cinnoline-4-carboxylate?
ethyl 3-[2-(diethylamino)ethylamino]benzo[h]cinnoline-4-carboxylate has a molecular weight of 366.47 g/mol, XLogP of 3.71, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(diethylamino)ethylamino]benzo[h]cinnoline-4-carboxylate is sourced from PubChem (CID 11566806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).