1-[3-[(2-chloro-1-hydroxyethyl)amino]propylamino]-4-(methylamino)anthracene-9,10-dione

C20H22ClN3O3 — CID 166725648

IUPAC1-[3-[(2-chloro-1-hydroxyethyl)amino]propylamino]-4-(methylamino)anthracene-9,10-dione
SMILESCNc1ccc(NCCCNC(O)CCl)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C20H22ClN3O3/c1-22-14-7-8-15(23-9-4-10-24-16(25)11-21)18-17(14)19(26)12-5-2-3-6-13(12)20(18)27/h2-3,5-8,16,22-25H,4,9-11H2,1H3
InChIKeyUBCZLBHNKPCMDW-UHFFFAOYSA-N
MW387.87 g/mol
LogP2.45
Rot. Bonds8

About 1-[3-[(2-chloro-1-hydroxyethyl)amino]propylamino]-4-(methylamino)anthracene-9,10-dione

1-[3-[(2-chloro-1-hydroxyethyl)amino]propylamino]-4-(methylamino)anthracene-9,10-dione (PubChem CID 166725648) has the molecular formula C20H22ClN3O3 and a molecular weight of 387.87 g/mol. Its IUPAC name is 1-[3-[(2-chloro-1-hydroxyethyl)amino]propylamino]-4-(methylamino)anthracene-9,10-dione.

Molecular Properties

Compound Name1-[3-[(2-chloro-1-hydroxyethyl)amino]propylamino]-4-(methylamino)anthracene-9,10-dione
PubChem CID166725648
Molecular FormulaC20H22ClN3O3
Molecular Weight387.87 g/mol
Exact Mass387.13
IUPAC Name1-[3-[(2-chloro-1-hydroxyethyl)amino]propylamino]-4-(methylamino)anthracene-9,10-dione
SMILESCNc1ccc(NCCCNC(O)CCl)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C20H22ClN3O3/c1-22-14-7-8-15(23-9-4-10-24-16(25)11-21)18-17(14)19(26)12-5-2-3-6-13(12)20(18)27/h2-3,5-8,16,22-25H,4,9-11H2,1H3
InChIKeyUBCZLBHNKPCMDW-UHFFFAOYSA-N
XLogP2.45
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.87
LogP ≤ 52.45
H-Bond Donors ≤ 54
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[[4-(methylamino)-9,10-dioxoanthracen-1-yl]amino]ethanesulfonic acid
CID 135183157
1-[3-(dimethylamino)propylamino]-4-(methylamino)anthracene-9,10-dione;hydrochloride
CID 173149560
1-(methylamino)-4-[2-(methyl-methylidene-oxo-λ6-sulfanyl)ethylamino]anthracene-9,10-dione
CID 163693434
2-[(9,10-dioxoanthracen-1-yl)amino]ethyl-dimethyl-[3-[[4-(methylamino)-9,10-dioxoanthracen-1-yl]amino]propyl]azanium bromide
CID 162327953
1-(benzylamino)-4-(butylamino)anthracene-9,10-dione
CID 13380586
1-(2,3-dihydroxypropylamino)-4-(2-hydroxyethylamino)anthracene-9,10-dione
CID 19751123
1,4-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione;ethane
CID 171638845
1-[[(2S)-3-chloro-2-hydroxypropyl]amino]-4-(3-morpholin-4-ylpropylamino)anthracene-9,10-dione
CID 118498985
1-(methanidylamino)-4-(methylamino)anthracene-9,10-dione;yttrium(3+)
CID 20579853
hydron;1-(methylamino)-4-[3-(3-methylimidazol-3-ium-1-yl)propylamino]anthracene-9,10-dione;sulfate
CID 18769524
dimethyl-[[[4-(methylamino)-9,10-dioxoanthracen-1-yl]amino]methyl]-propylazanium
CID 169011671
2-chloro-N-[4-[(2-chloroacetyl)amino]-9,10-dioxoanthracen-1-yl]acetamide
CID 14220963

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2-chloro-1-hydroxyethyl)amino]propylamino]-4-(methylamino)anthracene-9,10-dione?
The IUPAC name of 1-[3-[(2-chloro-1-hydroxyethyl)amino]propylamino]-4-(methylamino)anthracene-9,10-dione (CID 166725648) is 1-[3-[(2-chloro-1-hydroxyethyl)amino]propylamino]-4-(methylamino)anthracene-9,10-dione.
What is the SMILES notation for 1-[3-[(2-chloro-1-hydroxyethyl)amino]propylamino]-4-(methylamino)anthracene-9,10-dione?
The canonical SMILES for 1-[3-[(2-chloro-1-hydroxyethyl)amino]propylamino]-4-(methylamino)anthracene-9,10-dione is CNc1ccc(NCCCNC(O)CCl)c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 1-[3-[(2-chloro-1-hydroxyethyl)amino]propylamino]-4-(methylamino)anthracene-9,10-dione?
The InChIKey is UBCZLBHNKPCMDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O3/c1-22-14-7-8-15(23-9-4-10-24-16(25)11-21)18-17(14)19(26)12-5-2-3-6-13(12)20(18)27/h2-3,5-8,16,22-25H,4,9-11H2,1H3.
What are the key properties of 1-[3-[(2-chloro-1-hydroxyethyl)amino]propylamino]-4-(methylamino)anthracene-9,10-dione?
1-[3-[(2-chloro-1-hydroxyethyl)amino]propylamino]-4-(methylamino)anthracene-9,10-dione has a molecular weight of 387.87 g/mol, XLogP of 2.45, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2-chloro-1-hydroxyethyl)amino]propylamino]-4-(methylamino)anthracene-9,10-dione is sourced from PubChem (CID 166725648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).