1-[(3-amino-2-hydroxypropyl)amino]-4-(2,3-dihydroxypropylamino)anthracene-9,10-dione

C20H23N3O5 — CID 135182838

IUPAC1-[(3-amino-2-hydroxypropyl)amino]-4-(2,3-dihydroxypropylamino)anthracene-9,10-dione
SMILESNCC(O)CNc1ccc(NCC(O)CO)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C20H23N3O5/c21-7-11(25)8-22-15-5-6-16(23-9-12(26)10-24)18-17(15)19(27)13-3-1-2-4-14(13)20(18)28/h1-6,11-12,22-26H,7-10,21H2
InChIKeyQBKJUNNOKDLFQO-UHFFFAOYSA-N
MW385.42 g/mol
LogP-0.04
Rot. Bonds8

About 1-[(3-amino-2-hydroxypropyl)amino]-4-(2,3-dihydroxypropylamino)anthracene-9,10-dione

1-[(3-amino-2-hydroxypropyl)amino]-4-(2,3-dihydroxypropylamino)anthracene-9,10-dione (PubChem CID 135182838) has the molecular formula C20H23N3O5 and a molecular weight of 385.42 g/mol. Its IUPAC name is 1-[(3-amino-2-hydroxypropyl)amino]-4-(2,3-dihydroxypropylamino)anthracene-9,10-dione.

Molecular Properties

Compound Name1-[(3-amino-2-hydroxypropyl)amino]-4-(2,3-dihydroxypropylamino)anthracene-9,10-dione
PubChem CID135182838
Molecular FormulaC20H23N3O5
Molecular Weight385.42 g/mol
Exact Mass385.16
IUPAC Name1-[(3-amino-2-hydroxypropyl)amino]-4-(2,3-dihydroxypropylamino)anthracene-9,10-dione
SMILESNCC(O)CNc1ccc(NCC(O)CO)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C20H23N3O5/c21-7-11(25)8-22-15-5-6-16(23-9-12(26)10-24)18-17(15)19(27)13-3-1-2-4-14(13)20(18)28/h1-6,11-12,22-26H,7-10,21H2
InChIKeyQBKJUNNOKDLFQO-UHFFFAOYSA-N
XLogP-0.04
TPSA144.91 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.42
LogP ≤ 5-0.04
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

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Related Compounds

1-(2,3-dihydroxypropylamino)-4-(2-hydroxyethylamino)anthracene-9,10-dione
CID 19751123
1-[(3-chloro-2-hydroxypropyl)amino]anthracene-9,10-dione
CID 3142375
(2S)-1-amino-3-piperidin-1-ylpropan-2-ol;1,4-difluoroanthracene-9,10-dione;1-fluoro-4-[[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]amino]anthracene-9,10-dione;(2S)-1-piperidin-1-ylbutan-2-ol
CID 157062272
2,4-dibromo-1-(2,3-dihydroxypropylamino)anthracene-9,10-dione
CID 168594053
1-[[3-(4-aminobutylamino)-2-hydroxypropyl]amino]anthracene-9,10-dione
CID 71475397
2-[[4-(carboxymethylamino)-9,10-dioxoanthracen-1-yl]amino]acetic acid
CID 135183133
1,4-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione;ethane
CID 171638845
N-[2-(2,3-dihydroxypropylamino)phenyl]acetamide
CID 168596792
1-[2-(2-hydroxyethylamino)ethylamino]-4-methylanthracene-9,10-dione;hydrochloride
CID 54609805
3-[2-(difluoromethylsulfonyl)anilino]propane-1,2-diol
CID 66177121
3-(naphthalen-1-ylamino)propane-1,2-diol
CID 3017963
1-[[(2S)-3-chloro-2-hydroxypropyl]amino]-4-(3-morpholin-4-ylpropylamino)anthracene-9,10-dione
CID 118498985

Frequently Asked Questions

What is the IUPAC name of 1-[(3-amino-2-hydroxypropyl)amino]-4-(2,3-dihydroxypropylamino)anthracene-9,10-dione?
The IUPAC name of 1-[(3-amino-2-hydroxypropyl)amino]-4-(2,3-dihydroxypropylamino)anthracene-9,10-dione (CID 135182838) is 1-[(3-amino-2-hydroxypropyl)amino]-4-(2,3-dihydroxypropylamino)anthracene-9,10-dione.
What is the SMILES notation for 1-[(3-amino-2-hydroxypropyl)amino]-4-(2,3-dihydroxypropylamino)anthracene-9,10-dione?
The canonical SMILES for 1-[(3-amino-2-hydroxypropyl)amino]-4-(2,3-dihydroxypropylamino)anthracene-9,10-dione is NCC(O)CNc1ccc(NCC(O)CO)c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 1-[(3-amino-2-hydroxypropyl)amino]-4-(2,3-dihydroxypropylamino)anthracene-9,10-dione?
The InChIKey is QBKJUNNOKDLFQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O5/c21-7-11(25)8-22-15-5-6-16(23-9-12(26)10-24)18-17(15)19(27)13-3-1-2-4-14(13)20(18)28/h1-6,11-12,22-26H,7-10,21H2.
What are the key properties of 1-[(3-amino-2-hydroxypropyl)amino]-4-(2,3-dihydroxypropylamino)anthracene-9,10-dione?
1-[(3-amino-2-hydroxypropyl)amino]-4-(2,3-dihydroxypropylamino)anthracene-9,10-dione has a molecular weight of 385.42 g/mol, XLogP of -0.04, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-amino-2-hydroxypropyl)amino]-4-(2,3-dihydroxypropylamino)anthracene-9,10-dione is sourced from PubChem (CID 135182838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).