1,1-diethyl-3-[2-[(6-methoxy-1,3-dioxobenzo[de]isoquinolin-2-yl)methylamino]ethyl]-3-methylurea

C22H28N4O4 — CID 177091022

IUPAC1,1-diethyl-3-[2-[(6-methoxy-1,3-dioxobenzo[de]isoquinolin-2-yl)methylamino]ethyl]-3-methylurea
SMILESCCN(CC)C(=O)N(C)CCNCN1C(=O)c2cccc3c(OC)ccc(c23)C1=O
InChIInChI=1S/C22H28N4O4/c1-5-25(6-2)22(29)24(3)13-12-23-14-26-20(27)16-9-7-8-15-18(30-4)11-10-17(19(15)16)21(26)28/h7-11,23H,5-6,12-14H2,1-4H3
InChIKeyUOYBMHGZRNPQGB-UHFFFAOYSA-N
MW412.49 g/mol
LogP2.39
Rot. Bonds8

About 1,1-diethyl-3-[2-[(6-methoxy-1,3-dioxobenzo[de]isoquinolin-2-yl)methylamino]ethyl]-3-methylurea

1,1-diethyl-3-[2-[(6-methoxy-1,3-dioxobenzo[de]isoquinolin-2-yl)methylamino]ethyl]-3-methylurea (PubChem CID 177091022) has the molecular formula C22H28N4O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is 1,1-diethyl-3-[2-[(6-methoxy-1,3-dioxobenzo[de]isoquinolin-2-yl)methylamino]ethyl]-3-methylurea.

Molecular Properties

Compound Name1,1-diethyl-3-[2-[(6-methoxy-1,3-dioxobenzo[de]isoquinolin-2-yl)methylamino]ethyl]-3-methylurea
PubChem CID177091022
Molecular FormulaC22H28N4O4
Molecular Weight412.49 g/mol
Exact Mass412.21
IUPAC Name1,1-diethyl-3-[2-[(6-methoxy-1,3-dioxobenzo[de]isoquinolin-2-yl)methylamino]ethyl]-3-methylurea
SMILESCCN(CC)C(=O)N(C)CCNCN1C(=O)c2cccc3c(OC)ccc(c23)C1=O
InChIInChI=1S/C22H28N4O4/c1-5-25(6-2)22(29)24(3)13-12-23-14-26-20(27)16-9-7-8-15-18(30-4)11-10-17(19(15)16)21(26)28/h7-11,23H,5-6,12-14H2,1-4H3
InChIKeyUOYBMHGZRNPQGB-UHFFFAOYSA-N
XLogP2.39
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1,1-diethyl-3-[2-[(6-methoxy-1,3-dioxobenzo[de]isoquinolin-2-yl)methylamino]ethyl]-3-methylurea with MolForge

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Related Compounds

1,1-bis(chloromethyl)-3-[2-[(2,4-dioxo-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaen-3-yl)methylamino]ethyl]-3-methylurea
CID 170030474
4-(6-methoxy-1,3-dioxobenzo[de]isoquinolin-2-yl)butanoic acid
CID 102004284
2-butanoyl-6-methoxybenzo[de]isoquinoline-1,3-dione
CID 175451304
3-chloro-2-methylprop-1-ene;2-[3-(dimethylamino)propyl]-6-methoxybenzo[de]isoquinoline-1,3-dione;methane;3-(6-methoxy-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-dimethyl-(2-methylprop-2-enyl)azanium;propan-2-ol;chloride
CID 163883506
2-[2-(dimethylamino)ethyl]-6-phenoxybenzo[de]isoquinoline-1,3-dione
CID 102447581
6-[2-(diethylamino)ethylamino]-2-[2-(dimethylamino)ethyl]benzo[de]isoquinoline-1,3-dione
CID 44579342
2-[(5Z)-5-[(4,8-dimethoxynaphthalen-1-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N,N-diethylacetamide
CID 126210549
2-[(2-methoxyanilino)methyl]benzo[de]isoquinoline-1,3-dione
CID 2884993
2-[2-(dimethylamino)ethyl]-5,7-dimethoxybenzo[de]isoquinoline-1,3-dione
CID 67003258
2-[3-(dimethylamino)propyl]-6-prop-2-enoxybenzo[de]isoquinoline-1,3-dione
CID 155341943
N,N'-bis[2-[2-(10-methoxy-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-15-yl)ethyl-methylamino]ethyl]octanediamide
CID 59322872
6-methoxyphenalene-1,3-dione
CID 22763709

Frequently Asked Questions

What is the IUPAC name of 1,1-diethyl-3-[2-[(6-methoxy-1,3-dioxobenzo[de]isoquinolin-2-yl)methylamino]ethyl]-3-methylurea?
The IUPAC name of 1,1-diethyl-3-[2-[(6-methoxy-1,3-dioxobenzo[de]isoquinolin-2-yl)methylamino]ethyl]-3-methylurea (CID 177091022) is 1,1-diethyl-3-[2-[(6-methoxy-1,3-dioxobenzo[de]isoquinolin-2-yl)methylamino]ethyl]-3-methylurea.
What is the SMILES notation for 1,1-diethyl-3-[2-[(6-methoxy-1,3-dioxobenzo[de]isoquinolin-2-yl)methylamino]ethyl]-3-methylurea?
The canonical SMILES for 1,1-diethyl-3-[2-[(6-methoxy-1,3-dioxobenzo[de]isoquinolin-2-yl)methylamino]ethyl]-3-methylurea is CCN(CC)C(=O)N(C)CCNCN1C(=O)c2cccc3c(OC)ccc(c23)C1=O.
What is the InChIKey of 1,1-diethyl-3-[2-[(6-methoxy-1,3-dioxobenzo[de]isoquinolin-2-yl)methylamino]ethyl]-3-methylurea?
The InChIKey is UOYBMHGZRNPQGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4/c1-5-25(6-2)22(29)24(3)13-12-23-14-26-20(27)16-9-7-8-15-18(30-4)11-10-17(19(15)16)21(26)28/h7-11,23H,5-6,12-14H2,1-4H3.
What are the key properties of 1,1-diethyl-3-[2-[(6-methoxy-1,3-dioxobenzo[de]isoquinolin-2-yl)methylamino]ethyl]-3-methylurea?
1,1-diethyl-3-[2-[(6-methoxy-1,3-dioxobenzo[de]isoquinolin-2-yl)methylamino]ethyl]-3-methylurea has a molecular weight of 412.49 g/mol, XLogP of 2.39, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethyl-3-[2-[(6-methoxy-1,3-dioxobenzo[de]isoquinolin-2-yl)methylamino]ethyl]-3-methylurea is sourced from PubChem (CID 177091022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).