ethyl N-[[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-5-yl]carbamoyl]carbamate

C20H22N4O5 — CID 11603659

IUPACethyl N-[[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-5-yl]carbamoyl]carbamate
SMILESCCOC(=O)NC(=O)Nc1cc2c3c(cccc3c1)C(=O)N(CCN(C)C)C2=O
InChIInChI=1S/C20H22N4O5/c1-4-29-20(28)22-19(27)21-13-10-12-6-5-7-14-16(12)15(11-13)18(26)24(17(14)25)9-8-23(2)3/h5-7,10-11H,4,8-9H2,1-3H3,(H2,21,22,27,28)
InChIKeyOFCFBKWCNQSUIG-UHFFFAOYSA-N
MW398.42 g/mol
LogP2.28
Rot. Bonds5

About ethyl N-[[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-5-yl]carbamoyl]carbamate

ethyl N-[[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-5-yl]carbamoyl]carbamate (PubChem CID 11603659) has the molecular formula C20H22N4O5 and a molecular weight of 398.42 g/mol. Its IUPAC name is ethyl N-[[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-5-yl]carbamoyl]carbamate.

Molecular Properties

Compound Nameethyl N-[[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-5-yl]carbamoyl]carbamate
PubChem CID11603659
Molecular FormulaC20H22N4O5
Molecular Weight398.42 g/mol
Exact Mass398.16
IUPAC Nameethyl N-[[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-5-yl]carbamoyl]carbamate
SMILESCCOC(=O)NC(=O)Nc1cc2c3c(cccc3c1)C(=O)N(CCN(C)C)C2=O
InChIInChI=1S/C20H22N4O5/c1-4-29-20(28)22-19(27)21-13-10-12-6-5-7-14-16(12)15(11-13)18(26)24(17(14)25)9-8-23(2)3/h5-7,10-11H,4,8-9H2,1-3H3,(H2,21,22,27,28)
InChIKeyOFCFBKWCNQSUIG-UHFFFAOYSA-N
XLogP2.28
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-5-yl]carbamoyl]carbamate?
The IUPAC name of ethyl N-[[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-5-yl]carbamoyl]carbamate (CID 11603659) is ethyl N-[[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-5-yl]carbamoyl]carbamate.
What is the SMILES notation for ethyl N-[[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-5-yl]carbamoyl]carbamate?
The canonical SMILES for ethyl N-[[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-5-yl]carbamoyl]carbamate is CCOC(=O)NC(=O)Nc1cc2c3c(cccc3c1)C(=O)N(CCN(C)C)C2=O.
What is the InChIKey of ethyl N-[[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-5-yl]carbamoyl]carbamate?
The InChIKey is OFCFBKWCNQSUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O5/c1-4-29-20(28)22-19(27)21-13-10-12-6-5-7-14-16(12)15(11-13)18(26)24(17(14)25)9-8-23(2)3/h5-7,10-11H,4,8-9H2,1-3H3,(H2,21,22,27,28).
What are the key properties of ethyl N-[[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-5-yl]carbamoyl]carbamate?
ethyl N-[[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-5-yl]carbamoyl]carbamate has a molecular weight of 398.42 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-5-yl]carbamoyl]carbamate is sourced from PubChem (CID 11603659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).