butyl 2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinoline-6-carboxylate

C21H24N2O4 — CID 171342978

IUPACbutyl 2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinoline-6-carboxylate
SMILESCCCCOC(=O)c1ccc2c3c(cccc13)C(=O)N(CCN(C)C)C2=O
InChIInChI=1S/C21H24N2O4/c1-4-5-13-27-21(26)15-9-10-17-18-14(15)7-6-8-16(18)19(24)23(20(17)25)12-11-22(2)3/h6-10H,4-5,11-13H2,1-3H3
InChIKeyTZCAIIHSDNFASX-UHFFFAOYSA-N
MW368.43 g/mol
LogP2.95
Rot. Bonds7

About butyl 2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinoline-6-carboxylate

butyl 2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinoline-6-carboxylate (PubChem CID 171342978) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is butyl 2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinoline-6-carboxylate.

Molecular Properties

Compound Namebutyl 2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinoline-6-carboxylate
PubChem CID171342978
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Namebutyl 2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinoline-6-carboxylate
SMILESCCCCOC(=O)c1ccc2c3c(cccc13)C(=O)N(CCN(C)C)C2=O
InChIInChI=1S/C21H24N2O4/c1-4-5-13-27-21(26)15-9-10-17-18-14(15)7-6-8-16(18)19(24)23(20(17)25)12-11-22(2)3/h6-10H,4-5,11-13H2,1-3H3
InChIKeyTZCAIIHSDNFASX-UHFFFAOYSA-N
XLogP2.95
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 6-{2,4-dioxo-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11-pentaen-3-yl}hexanoate
CID 2834390
Ethyl 4-{2,4-dioxo-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11-pentaen-3-yl}butanoate
CID 3142998
Methyl 4-[(naphthalene-2-carbonylamino)methyl]benzoate
CID 4808058
[2-[[2-[4-[(6-Methoxycarbonyl-2-naphthyl)methoxycarbonyl]piperazin-1-yl]-2-oxoethyl]amino]-2-oxo-ethyl]-dimethyl-sulfonium bromide (1d)
CID 73775242
2-[2-(Dimethylamino)ethyl]-5-(3-methoxyphenyl)benzo[de]isoquinoline-1,3-dione
CID 72203813
Methyl 2-(4-(1-acetamidoethyl)benzyl)-1,2,3,4-tetrahydroisoquinoline-6-carboxylate
CID 118940227
9-Methyl-1H-isochromeno[6',5',4':10,5,6]anthra[2,1,9-def]isoquinoline-1,3,8,10(9H)-tetraone
CID 333490
4-[(4-benzylpiperazin-1-yl)carbonyl]-1H-isochromen-1-one
CID 3236985
[1-[Benzyl(methyl)amino]-1-oxopropan-2-yl] naphthalene-2-carboxylate
CID 4785034
[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2,3-dimethylbenzoate
CID 16278352
4-[(4-Allyl-piperazin-1-yl)-phenyl-methyl]-benzoic acid ethyl ester
CID 44275471
(2-Benzoyl-3-methyl-1,4-dihydroisoquinolin-3-yl)methyl benzoate
CID 54753098

Frequently Asked Questions

What is the IUPAC name of butyl 2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinoline-6-carboxylate?
The IUPAC name of butyl 2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinoline-6-carboxylate (CID 171342978) is butyl 2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinoline-6-carboxylate.
What is the SMILES notation for butyl 2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinoline-6-carboxylate?
The canonical SMILES for butyl 2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinoline-6-carboxylate is CCCCOC(=O)c1ccc2c3c(cccc13)C(=O)N(CCN(C)C)C2=O.
What is the InChIKey of butyl 2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinoline-6-carboxylate?
The InChIKey is TZCAIIHSDNFASX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-4-5-13-27-21(26)15-9-10-17-18-14(15)7-6-8-16(18)19(24)23(20(17)25)12-11-22(2)3/h6-10H,4-5,11-13H2,1-3H3.
What are the key properties of butyl 2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinoline-6-carboxylate?
butyl 2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinoline-6-carboxylate has a molecular weight of 368.43 g/mol, XLogP of 2.95, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinoline-6-carboxylate is sourced from PubChem (CID 171342978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).