[4-[1-(methylamino)ethylamino]-9,10-dioxoanthracen-1-yl] acetate

C19H18N2O4 — CID 151602596

IUPAC[4-[1-(methylamino)ethylamino]-9,10-dioxoanthracen-1-yl] acetate
SMILESCNC(C)Nc1ccc(OC(C)=O)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C19H18N2O4/c1-10(20-3)21-14-8-9-15(25-11(2)22)17-16(14)18(23)12-6-4-5-7-13(12)19(17)24/h4-10,20-21H,1-3H3
InChIKeyQKUOCAMTIHKIDI-UHFFFAOYSA-N
MW338.36 g/mol
LogP2.36
Rot. Bonds4

About [4-[1-(methylamino)ethylamino]-9,10-dioxoanthracen-1-yl] acetate

[4-[1-(methylamino)ethylamino]-9,10-dioxoanthracen-1-yl] acetate (PubChem CID 151602596) has the molecular formula C19H18N2O4 and a molecular weight of 338.36 g/mol. Its IUPAC name is [4-[1-(methylamino)ethylamino]-9,10-dioxoanthracen-1-yl] acetate.

Molecular Properties

Compound Name[4-[1-(methylamino)ethylamino]-9,10-dioxoanthracen-1-yl] acetate
PubChem CID151602596
Molecular FormulaC19H18N2O4
Molecular Weight338.36 g/mol
Exact Mass338.13
IUPAC Name[4-[1-(methylamino)ethylamino]-9,10-dioxoanthracen-1-yl] acetate
SMILESCNC(C)Nc1ccc(OC(C)=O)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C19H18N2O4/c1-10(20-3)21-14-8-9-15(25-11(2)22)17-16(14)18(23)12-6-4-5-7-13(12)19(17)24/h4-10,20-21H,1-3H3
InChIKeyQKUOCAMTIHKIDI-UHFFFAOYSA-N
XLogP2.36
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

1,4-dihydroxy-5,8-bis[1-(methylamino)ethylamino]anthracene-9,10-dione
CID 88725997
(5,8-diacetyloxy-9,10-dioxoanthracen-2-yl) acetate
CID 57062472
(4-acetyloxy-9,10-dioxoanthracen-2-yl) acetate
CID 3754690
N-[2-[(4-methoxy-9,10-dioxoanthracen-1-yl)amino]ethyl]acetamide
CID 13380581
1,4-bis(1-aminoethylamino)anthracene-9,10-dione
CID 68952236
2-(1,4-diacetyloxy-9,10-dioxoanthracen-2-yl)acetic acid
CID 10385215
(10-acetyloxy-11-oxobenzo[b]fluoren-5-yl) acetate
CID 15294322
2-[[4-(carboxymethylamino)-9,10-dioxoanthracen-1-yl]amino]acetic acid
CID 135183133
N-(4-acetyl-9,10-dioxoanthracen-1-yl)acetamide
CID 165362960
[8-acetyloxy-6-(2-methylpropanoyl)-9,10-dioxoanthracen-1-yl] acetate
CID 144798618
4,5-diacetyloxy-1-(4,5-diacetyloxy-2-carboxy-9,10-dioxoanthracen-1-yl)-9,10-dioxoanthracene-2-carboxylic acid
CID 141415222
(2S)-2-amino-N-[2-[[4-[2-[[(2S)-2-aminopropanoyl]amino]ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl]propanamide
CID 54590172

Frequently Asked Questions

What is the IUPAC name of [4-[1-(methylamino)ethylamino]-9,10-dioxoanthracen-1-yl] acetate?
The IUPAC name of [4-[1-(methylamino)ethylamino]-9,10-dioxoanthracen-1-yl] acetate (CID 151602596) is [4-[1-(methylamino)ethylamino]-9,10-dioxoanthracen-1-yl] acetate.
What is the SMILES notation for [4-[1-(methylamino)ethylamino]-9,10-dioxoanthracen-1-yl] acetate?
The canonical SMILES for [4-[1-(methylamino)ethylamino]-9,10-dioxoanthracen-1-yl] acetate is CNC(C)Nc1ccc(OC(C)=O)c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of [4-[1-(methylamino)ethylamino]-9,10-dioxoanthracen-1-yl] acetate?
The InChIKey is QKUOCAMTIHKIDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4/c1-10(20-3)21-14-8-9-15(25-11(2)22)17-16(14)18(23)12-6-4-5-7-13(12)19(17)24/h4-10,20-21H,1-3H3.
What are the key properties of [4-[1-(methylamino)ethylamino]-9,10-dioxoanthracen-1-yl] acetate?
[4-[1-(methylamino)ethylamino]-9,10-dioxoanthracen-1-yl] acetate has a molecular weight of 338.36 g/mol, XLogP of 2.36, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(methylamino)ethylamino]-9,10-dioxoanthracen-1-yl] acetate is sourced from PubChem (CID 151602596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).