2-[2-[(1,3-dioxo-2-prop-2-ynylbenzo[de]isoquinolin-6-yl)amino]ethylamino]ethylcarbamic acid

C20H20N4O4 — CID 172636201

IUPAC2-[2-[(1,3-dioxo-2-prop-2-ynylbenzo[de]isoquinolin-6-yl)amino]ethylamino]ethylcarbamic acid
SMILESC#CCN1C(=O)c2cccc3c(NCCNCCNC(=O)O)ccc(c23)C1=O
InChIInChI=1S/C20H20N4O4/c1-2-12-24-18(25)14-5-3-4-13-16(7-6-15(17(13)14)19(24)26)22-10-8-21-9-11-23-20(27)28/h1,3-7,21-23H,8-12H2,(H,27,28)
InChIKeyWHERMVKGXZUPII-UHFFFAOYSA-N
MW380.40 g/mol
LogP1.34
Rot. Bonds8

About 2-[2-[(1,3-dioxo-2-prop-2-ynylbenzo[de]isoquinolin-6-yl)amino]ethylamino]ethylcarbamic acid

2-[2-[(1,3-dioxo-2-prop-2-ynylbenzo[de]isoquinolin-6-yl)amino]ethylamino]ethylcarbamic acid (PubChem CID 172636201) has the molecular formula C20H20N4O4 and a molecular weight of 380.40 g/mol. Its IUPAC name is 2-[2-[(1,3-dioxo-2-prop-2-ynylbenzo[de]isoquinolin-6-yl)amino]ethylamino]ethylcarbamic acid.

Molecular Properties

Compound Name2-[2-[(1,3-dioxo-2-prop-2-ynylbenzo[de]isoquinolin-6-yl)amino]ethylamino]ethylcarbamic acid
PubChem CID172636201
Molecular FormulaC20H20N4O4
Molecular Weight380.40 g/mol
Exact Mass380.15
IUPAC Name2-[2-[(1,3-dioxo-2-prop-2-ynylbenzo[de]isoquinolin-6-yl)amino]ethylamino]ethylcarbamic acid
SMILESC#CCN1C(=O)c2cccc3c(NCCNCCNC(=O)O)ccc(c23)C1=O
InChIInChI=1S/C20H20N4O4/c1-2-12-24-18(25)14-5-3-4-13-16(7-6-15(17(13)14)19(24)26)22-10-8-21-9-11-23-20(27)28/h1,3-7,21-23H,8-12H2,(H,27,28)
InChIKeyWHERMVKGXZUPII-UHFFFAOYSA-N
XLogP1.34
TPSA110.77 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 51.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[2-[(1,3-dioxo-2-prop-2-ynylbenzo[de]isoquinolin-6-yl)amino]ethylamino]ethylcarbamic acid with MolForge

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Related Compounds

N-[2-[(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)amino]ethyl]prop-2-enamide
CID 178067786
2-ethyl-6-(pentylamino)benzo[de]isoquinoline-1,3-dione
CID 86178642
N-[3-[6-[2-[6-(2-aminoethylamino)hexylamino]ethylamino]-1,3-dioxobenzo[de]isoquinolin-2-yl]propyl]-2-methylprop-2-enamide
CID 23521214
6-(2-hydroxyethylamino)-2-prop-2-enylbenzo[de]isoquinoline-1,3-dione
CID 12049294
6-(2-hydroxyethylamino)-2-octylbenzo[de]isoquinoline-1,3-dione
CID 44787344
2-[6-(methylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]acetic acid
CID 4033927
6-(benzylamino)-2-ethylbenzo[de]isoquinoline-1,3-dione
CID 160954805
2-butyl-6-(2-hydroxyethylamino)benzo[de]isoquinoline-1,3-dione
CID 11674020
10-[6-(dodecylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]decanoic acid
CID 171854376
10-[6-(octylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]decanoic acid
CID 171854398
4-[1,3-dioxo-6-(undecylamino)benzo[de]isoquinolin-2-yl]butanoic acid
CID 171854350
8-[6-(hexadecylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]octanoic acid
CID 171854341

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1,3-dioxo-2-prop-2-ynylbenzo[de]isoquinolin-6-yl)amino]ethylamino]ethylcarbamic acid?
The IUPAC name of 2-[2-[(1,3-dioxo-2-prop-2-ynylbenzo[de]isoquinolin-6-yl)amino]ethylamino]ethylcarbamic acid (CID 172636201) is 2-[2-[(1,3-dioxo-2-prop-2-ynylbenzo[de]isoquinolin-6-yl)amino]ethylamino]ethylcarbamic acid.
What is the SMILES notation for 2-[2-[(1,3-dioxo-2-prop-2-ynylbenzo[de]isoquinolin-6-yl)amino]ethylamino]ethylcarbamic acid?
The canonical SMILES for 2-[2-[(1,3-dioxo-2-prop-2-ynylbenzo[de]isoquinolin-6-yl)amino]ethylamino]ethylcarbamic acid is C#CCN1C(=O)c2cccc3c(NCCNCCNC(=O)O)ccc(c23)C1=O.
What is the InChIKey of 2-[2-[(1,3-dioxo-2-prop-2-ynylbenzo[de]isoquinolin-6-yl)amino]ethylamino]ethylcarbamic acid?
The InChIKey is WHERMVKGXZUPII-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4/c1-2-12-24-18(25)14-5-3-4-13-16(7-6-15(17(13)14)19(24)26)22-10-8-21-9-11-23-20(27)28/h1,3-7,21-23H,8-12H2,(H,27,28).
What are the key properties of 2-[2-[(1,3-dioxo-2-prop-2-ynylbenzo[de]isoquinolin-6-yl)amino]ethylamino]ethylcarbamic acid?
2-[2-[(1,3-dioxo-2-prop-2-ynylbenzo[de]isoquinolin-6-yl)amino]ethylamino]ethylcarbamic acid has a molecular weight of 380.40 g/mol, XLogP of 1.34, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1,3-dioxo-2-prop-2-ynylbenzo[de]isoquinolin-6-yl)amino]ethylamino]ethylcarbamic acid is sourced from PubChem (CID 172636201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).