2-(4-aminobutylamino)-N-(9,10-dioxoanthracen-1-yl)acetamide

C20H21N3O3 — CID 90644039

IUPAC2-(4-aminobutylamino)-N-(9,10-dioxoanthracen-1-yl)acetamide
SMILESNCCCCNCC(=O)Nc1cccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C20H21N3O3/c21-10-3-4-11-22-12-17(24)23-16-9-5-8-15-18(16)20(26)14-7-2-1-6-13(14)19(15)25/h1-2,5-9,22H,3-4,10-12,21H2,(H,23,24)
InChIKeyPXALSDREKLBDRS-UHFFFAOYSA-N
MW351.41 g/mol
LogP1.73
Rot. Bonds7

About 2-(4-aminobutylamino)-N-(9,10-dioxoanthracen-1-yl)acetamide

2-(4-aminobutylamino)-N-(9,10-dioxoanthracen-1-yl)acetamide (PubChem CID 90644039) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is 2-(4-aminobutylamino)-N-(9,10-dioxoanthracen-1-yl)acetamide.

Molecular Properties

Compound Name2-(4-aminobutylamino)-N-(9,10-dioxoanthracen-1-yl)acetamide
PubChem CID90644039
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Name2-(4-aminobutylamino)-N-(9,10-dioxoanthracen-1-yl)acetamide
SMILESNCCCCNCC(=O)Nc1cccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C20H21N3O3/c21-10-3-4-11-22-12-17(24)23-16-9-5-8-15-18(16)20(26)14-7-2-1-6-13(14)19(15)25/h1-2,5-9,22H,3-4,10-12,21H2,(H,23,24)
InChIKeyPXALSDREKLBDRS-UHFFFAOYSA-N
XLogP1.73
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-[5-(4-aminobutanoylamino)-9,10-dioxoanthracen-1-yl]butanamide
CID 102155792
1-[[3-(4-aminobutylamino)-2-hydroxypropyl]amino]anthracene-9,10-dione
CID 71475397
2-bromo-N-(9,10-dioxoanthracen-1-yl)acetamide
CID 24884684
1-[2-(2-aminoethylamino)ethylamino]anthracene-9,10-dione;platinum(2+);dichloride
CID 3076422
N-(9,10-dioxoanthracen-1-yl)decanamide
CID 4282760
6-bromo-N-(9,10-dioxoanthracen-1-yl)hexanamide
CID 44614049
3-(2-hydroxyethylamino)-N-[5-[3-(2-hydroxyethylamino)propanoylamino]-9,10-dioxoanthracen-1-yl]propanamide
CID 102155791
N-(9,10-dioxoanthracen-1-yl)-2-piperidin-1-ylacetamide
CID 3849711
N-(9,10-dioxoanthracen-1-yl)-2-[[(1R)-2-methyl-1-phenylpropyl]amino]acetamide
CID 9131839
2-(1-adamantylamino)-N-(9,10-dioxoanthracen-1-yl)acetamide
CID 9032292
[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 7871910
(9,10-dioxoanthracen-1-yl)thiourea
CID 82030669

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminobutylamino)-N-(9,10-dioxoanthracen-1-yl)acetamide?
The IUPAC name of 2-(4-aminobutylamino)-N-(9,10-dioxoanthracen-1-yl)acetamide (CID 90644039) is 2-(4-aminobutylamino)-N-(9,10-dioxoanthracen-1-yl)acetamide.
What is the SMILES notation for 2-(4-aminobutylamino)-N-(9,10-dioxoanthracen-1-yl)acetamide?
The canonical SMILES for 2-(4-aminobutylamino)-N-(9,10-dioxoanthracen-1-yl)acetamide is NCCCCNCC(=O)Nc1cccc2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 2-(4-aminobutylamino)-N-(9,10-dioxoanthracen-1-yl)acetamide?
The InChIKey is PXALSDREKLBDRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3/c21-10-3-4-11-22-12-17(24)23-16-9-5-8-15-18(16)20(26)14-7-2-1-6-13(14)19(15)25/h1-2,5-9,22H,3-4,10-12,21H2,(H,23,24).
What are the key properties of 2-(4-aminobutylamino)-N-(9,10-dioxoanthracen-1-yl)acetamide?
2-(4-aminobutylamino)-N-(9,10-dioxoanthracen-1-yl)acetamide has a molecular weight of 351.41 g/mol, XLogP of 1.73, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminobutylamino)-N-(9,10-dioxoanthracen-1-yl)acetamide is sourced from PubChem (CID 90644039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).