1-(cyclopropylmethylamino)-4-(oxiran-2-ylmethylamino)anthracene-9,10-dione

C21H20N2O3 — CID 118499297

IUPAC1-(cyclopropylmethylamino)-4-(oxiran-2-ylmethylamino)anthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2c(NCC3CO3)ccc(NCC3CC3)c21
InChIInChI=1S/C21H20N2O3/c24-20-14-3-1-2-4-15(14)21(25)19-17(23-10-13-11-26-13)8-7-16(18(19)20)22-9-12-5-6-12/h1-4,7-8,12-13,22-23H,5-6,9-11H2
InChIKeyZHSMQVFEISHSEE-UHFFFAOYSA-N
MW348.40 g/mol
LogP3.09
Rot. Bonds6

About 1-(cyclopropylmethylamino)-4-(oxiran-2-ylmethylamino)anthracene-9,10-dione

1-(cyclopropylmethylamino)-4-(oxiran-2-ylmethylamino)anthracene-9,10-dione (PubChem CID 118499297) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is 1-(cyclopropylmethylamino)-4-(oxiran-2-ylmethylamino)anthracene-9,10-dione.

Molecular Properties

Compound Name1-(cyclopropylmethylamino)-4-(oxiran-2-ylmethylamino)anthracene-9,10-dione
PubChem CID118499297
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Name1-(cyclopropylmethylamino)-4-(oxiran-2-ylmethylamino)anthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2c(NCC3CO3)ccc(NCC3CC3)c21
InChIInChI=1S/C21H20N2O3/c24-20-14-3-1-2-4-15(14)21(25)19-17(23-10-13-11-26-13)8-7-16(18(19)20)22-9-12-5-6-12/h1-4,7-8,12-13,22-23H,5-6,9-11H2
InChIKeyZHSMQVFEISHSEE-UHFFFAOYSA-N
XLogP3.09
TPSA70.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethylamino)-4-(oxiran-2-ylmethylamino)anthracene-9,10-dione?
The IUPAC name of 1-(cyclopropylmethylamino)-4-(oxiran-2-ylmethylamino)anthracene-9,10-dione (CID 118499297) is 1-(cyclopropylmethylamino)-4-(oxiran-2-ylmethylamino)anthracene-9,10-dione.
What is the SMILES notation for 1-(cyclopropylmethylamino)-4-(oxiran-2-ylmethylamino)anthracene-9,10-dione?
The canonical SMILES for 1-(cyclopropylmethylamino)-4-(oxiran-2-ylmethylamino)anthracene-9,10-dione is O=C1c2ccccc2C(=O)c2c(NCC3CO3)ccc(NCC3CC3)c21.
What is the InChIKey of 1-(cyclopropylmethylamino)-4-(oxiran-2-ylmethylamino)anthracene-9,10-dione?
The InChIKey is ZHSMQVFEISHSEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3/c24-20-14-3-1-2-4-15(14)21(25)19-17(23-10-13-11-26-13)8-7-16(18(19)20)22-9-12-5-6-12/h1-4,7-8,12-13,22-23H,5-6,9-11H2.
What are the key properties of 1-(cyclopropylmethylamino)-4-(oxiran-2-ylmethylamino)anthracene-9,10-dione?
1-(cyclopropylmethylamino)-4-(oxiran-2-ylmethylamino)anthracene-9,10-dione has a molecular weight of 348.40 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethylamino)-4-(oxiran-2-ylmethylamino)anthracene-9,10-dione is sourced from PubChem (CID 118499297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).