2-[(5-amino-4,8-dihydroxy-9,10-dioxoanthracen-1-yl)amino]-N-(2-pyrrolidin-1-ylethyl)acetamide

C22H24N4O5 — CID 58070737

IUPAC2-[(5-amino-4,8-dihydroxy-9,10-dioxoanthracen-1-yl)amino]-N-(2-pyrrolidin-1-ylethyl)acetamide
SMILESNc1ccc(O)c2c1C(=O)c1c(O)ccc(NCC(=O)NCCN3CCCC3)c1C2=O
InChIInChI=1S/C22H24N4O5/c23-12-3-5-14(27)19-17(12)21(30)20-15(28)6-4-13(18(20)22(19)31)25-11-16(29)24-7-10-26-8-1-2-9-26/h3-6,25,27-28H,1-2,7-11,23H2,(H,24,29)
InChIKeyOXPOFYPKKAQONM-UHFFFAOYSA-N
MW424.46 g/mol
LogP1.08
Rot. Bonds6

About 2-[(5-amino-4,8-dihydroxy-9,10-dioxoanthracen-1-yl)amino]-N-(2-pyrrolidin-1-ylethyl)acetamide

2-[(5-amino-4,8-dihydroxy-9,10-dioxoanthracen-1-yl)amino]-N-(2-pyrrolidin-1-ylethyl)acetamide (PubChem CID 58070737) has the molecular formula C22H24N4O5 and a molecular weight of 424.46 g/mol. Its IUPAC name is 2-[(5-amino-4,8-dihydroxy-9,10-dioxoanthracen-1-yl)amino]-N-(2-pyrrolidin-1-ylethyl)acetamide.

Molecular Properties

Compound Name2-[(5-amino-4,8-dihydroxy-9,10-dioxoanthracen-1-yl)amino]-N-(2-pyrrolidin-1-ylethyl)acetamide
PubChem CID58070737
Molecular FormulaC22H24N4O5
Molecular Weight424.46 g/mol
Exact Mass424.17
IUPAC Name2-[(5-amino-4,8-dihydroxy-9,10-dioxoanthracen-1-yl)amino]-N-(2-pyrrolidin-1-ylethyl)acetamide
SMILESNc1ccc(O)c2c1C(=O)c1c(O)ccc(NCC(=O)NCCN3CCCC3)c1C2=O
InChIInChI=1S/C22H24N4O5/c23-12-3-5-14(27)19-17(12)21(30)20-15(28)6-4-13(18(20)22(19)31)25-11-16(29)24-7-10-26-8-1-2-9-26/h3-6,25,27-28H,1-2,7-11,23H2,(H,24,29)
InChIKeyOXPOFYPKKAQONM-UHFFFAOYSA-N
XLogP1.08
TPSA144.99 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 51.08
H-Bond Donors ≤ 55
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'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

1-amino-4-(2-aminoethylamino)-5,8-dihydroxyanthracene-9,10-dione
CID 57036046
2-anilino-N-[2-(azepan-1-yl)ethyl]acetamide
CID 61240014
1,4-diamino-5-(3-piperidin-1-ylpropylamino)anthracene-9,10-dione
CID 135182843
2-(2-aminophenyl)-N-[2-(azepan-1-yl)ethyl]acetamide
CID 61239604
3-(2-aminophenyl)-N-(2-pyrrolidin-1-ylethyl)propanamide
CID 55097553
2-phenyl-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 975347
1,4-diamino-5-(2-morpholin-4-ylethylamino)anthracene-9,10-dione
CID 135182847
3-(2-aminophenoxy)-N-(2-pyrrolidin-1-ylethyl)propanamide
CID 62636073
3-oxo-N,N'-bis(2-pyrrolidin-1-ylethyl)pentanediamide
CID 20664926
2-amino-4-bromo-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 79713946
2-(3-aminophenyl)-N-(2-piperidin-1-ylethyl)acetamide
CID 62500018
4-bromo-1-N-(2-pyrrolidin-1-ylethyl)benzene-1,2-diamine
CID 62642302

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-4,8-dihydroxy-9,10-dioxoanthracen-1-yl)amino]-N-(2-pyrrolidin-1-ylethyl)acetamide?
The IUPAC name of 2-[(5-amino-4,8-dihydroxy-9,10-dioxoanthracen-1-yl)amino]-N-(2-pyrrolidin-1-ylethyl)acetamide (CID 58070737) is 2-[(5-amino-4,8-dihydroxy-9,10-dioxoanthracen-1-yl)amino]-N-(2-pyrrolidin-1-ylethyl)acetamide.
What is the SMILES notation for 2-[(5-amino-4,8-dihydroxy-9,10-dioxoanthracen-1-yl)amino]-N-(2-pyrrolidin-1-ylethyl)acetamide?
The canonical SMILES for 2-[(5-amino-4,8-dihydroxy-9,10-dioxoanthracen-1-yl)amino]-N-(2-pyrrolidin-1-ylethyl)acetamide is Nc1ccc(O)c2c1C(=O)c1c(O)ccc(NCC(=O)NCCN3CCCC3)c1C2=O.
What is the InChIKey of 2-[(5-amino-4,8-dihydroxy-9,10-dioxoanthracen-1-yl)amino]-N-(2-pyrrolidin-1-ylethyl)acetamide?
The InChIKey is OXPOFYPKKAQONM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O5/c23-12-3-5-14(27)19-17(12)21(30)20-15(28)6-4-13(18(20)22(19)31)25-11-16(29)24-7-10-26-8-1-2-9-26/h3-6,25,27-28H,1-2,7-11,23H2,(H,24,29).
What are the key properties of 2-[(5-amino-4,8-dihydroxy-9,10-dioxoanthracen-1-yl)amino]-N-(2-pyrrolidin-1-ylethyl)acetamide?
2-[(5-amino-4,8-dihydroxy-9,10-dioxoanthracen-1-yl)amino]-N-(2-pyrrolidin-1-ylethyl)acetamide has a molecular weight of 424.46 g/mol, XLogP of 1.08, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-4,8-dihydroxy-9,10-dioxoanthracen-1-yl)amino]-N-(2-pyrrolidin-1-ylethyl)acetamide is sourced from PubChem (CID 58070737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).