N-[2-(diethylamino)ethyl]-1-(2-hydroxyethylamino)-9,10-dioxoanthracene-2-carboxamide

C23H27N3O4 — CID 3737083

IUPACN-[2-(diethylamino)ethyl]-1-(2-hydroxyethylamino)-9,10-dioxoanthracene-2-carboxamide
SMILESCCN(CC)CCNC(=O)c1ccc2c(c1NCCO)C(=O)c1ccccc1C2=O
InChIInChI=1S/C23H27N3O4/c1-3-26(4-2)13-11-25-23(30)18-10-9-17-19(20(18)24-12-14-27)22(29)16-8-6-5-7-15(16)21(17)28/h5-10,24,27H,3-4,11-14H2,1-2H3,(H,25,30)
InChIKeyAQTIOANXHLOZDH-UHFFFAOYSA-N
MW409.49 g/mol
LogP1.94
Rot. Bonds9

About N-[2-(diethylamino)ethyl]-1-(2-hydroxyethylamino)-9,10-dioxoanthracene-2-carboxamide

N-[2-(diethylamino)ethyl]-1-(2-hydroxyethylamino)-9,10-dioxoanthracene-2-carboxamide (PubChem CID 3737083) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-1-(2-hydroxyethylamino)-9,10-dioxoanthracene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-1-(2-hydroxyethylamino)-9,10-dioxoanthracene-2-carboxamide
PubChem CID3737083
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC NameN-[2-(diethylamino)ethyl]-1-(2-hydroxyethylamino)-9,10-dioxoanthracene-2-carboxamide
SMILESCCN(CC)CCNC(=O)c1ccc2c(c1NCCO)C(=O)c1ccccc1C2=O
InChIInChI=1S/C23H27N3O4/c1-3-26(4-2)13-11-25-23(30)18-10-9-17-19(20(18)24-12-14-27)22(29)16-8-6-5-7-15(16)21(17)28/h5-10,24,27H,3-4,11-14H2,1-2H3,(H,25,30)
InChIKeyAQTIOANXHLOZDH-UHFFFAOYSA-N
XLogP1.94
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 51.94
H-Bond Donors ≤ 53
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'}

Analyze N-[2-(diethylamino)ethyl]-1-(2-hydroxyethylamino)-9,10-dioxoanthracene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

C.I. Disperse Blue 3
CID 17191
Ametantrone
CID 2134
1,4-Bis((2-hydroxyethyl)amino)anthraquinone
CID 20549
9,10-Anthracenedione, 1-((2-hydroxyethyl)amino)-
CID 20528
Disperse Blue 60
CID 25530
HC Blue No. 14
CID 384121
1,5-Bis(3-(diethylamino)propionamido)anthracene-9,10-dione
CID 10767451
3-(dimethylamino)-N-[4-[3-(dimethylamino)propanoylamino]-9,10-dioxoanthracen-1-yl]propanamide
CID 146549
1-(2-Hydroxyethylamino)-2-(piperidine-1-carbonyl)anthracene-9,10-dione
CID 3740013
3-(diethylamino)-N-[4-[3-(diethylamino)propanoylamino]-9,10-dioxoanthracen-1-yl]propanamide
CID 188686
1,5-Bis[3-(2-hydroxyethylamino)propylamino]anthracene-9,10-dione
CID 335352
1-(3-Diethylamino-2-hydroxypropylamino)-4-(3-chloro-2-hydroxypropylamino)-9, 10-anthracenedione
CID 368388

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-1-(2-hydroxyethylamino)-9,10-dioxoanthracene-2-carboxamide?
The IUPAC name of N-[2-(diethylamino)ethyl]-1-(2-hydroxyethylamino)-9,10-dioxoanthracene-2-carboxamide (CID 3737083) is N-[2-(diethylamino)ethyl]-1-(2-hydroxyethylamino)-9,10-dioxoanthracene-2-carboxamide.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-1-(2-hydroxyethylamino)-9,10-dioxoanthracene-2-carboxamide?
The canonical SMILES for N-[2-(diethylamino)ethyl]-1-(2-hydroxyethylamino)-9,10-dioxoanthracene-2-carboxamide is CCN(CC)CCNC(=O)c1ccc2c(c1NCCO)C(=O)c1ccccc1C2=O.
What is the InChIKey of N-[2-(diethylamino)ethyl]-1-(2-hydroxyethylamino)-9,10-dioxoanthracene-2-carboxamide?
The InChIKey is AQTIOANXHLOZDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4/c1-3-26(4-2)13-11-25-23(30)18-10-9-17-19(20(18)24-12-14-27)22(29)16-8-6-5-7-15(16)21(17)28/h5-10,24,27H,3-4,11-14H2,1-2H3,(H,25,30).
What are the key properties of N-[2-(diethylamino)ethyl]-1-(2-hydroxyethylamino)-9,10-dioxoanthracene-2-carboxamide?
N-[2-(diethylamino)ethyl]-1-(2-hydroxyethylamino)-9,10-dioxoanthracene-2-carboxamide has a molecular weight of 409.49 g/mol, XLogP of 1.94, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-1-(2-hydroxyethylamino)-9,10-dioxoanthracene-2-carboxamide is sourced from PubChem (CID 3737083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).