1,4-diamino-5-(3-piperidin-1-ylpropylamino)anthracene-9,10-dione

C22H26N4O2 — CID 135182843

IUPAC1,4-diamino-5-(3-piperidin-1-ylpropylamino)anthracene-9,10-dione
SMILESNc1ccc(N)c2c1C(=O)c1cccc(NCCCN3CCCCC3)c1C2=O
InChIInChI=1S/C22H26N4O2/c23-15-8-9-16(24)20-19(15)21(27)14-6-4-7-17(18(14)22(20)28)25-10-5-13-26-11-2-1-3-12-26/h4,6-9,25H,1-3,5,10-13,23-24H2
InChIKeyAOKMQMYMHRPTCU-UHFFFAOYSA-N
MW378.48 g/mol
LogP2.91
Rot. Bonds5

About 1,4-diamino-5-(3-piperidin-1-ylpropylamino)anthracene-9,10-dione

1,4-diamino-5-(3-piperidin-1-ylpropylamino)anthracene-9,10-dione (PubChem CID 135182843) has the molecular formula C22H26N4O2 and a molecular weight of 378.48 g/mol. Its IUPAC name is 1,4-diamino-5-(3-piperidin-1-ylpropylamino)anthracene-9,10-dione.

Molecular Properties

Compound Name1,4-diamino-5-(3-piperidin-1-ylpropylamino)anthracene-9,10-dione
PubChem CID135182843
Molecular FormulaC22H26N4O2
Molecular Weight378.48 g/mol
Exact Mass378.21
IUPAC Name1,4-diamino-5-(3-piperidin-1-ylpropylamino)anthracene-9,10-dione
SMILESNc1ccc(N)c2c1C(=O)c1cccc(NCCCN3CCCCC3)c1C2=O
InChIInChI=1S/C22H26N4O2/c23-15-8-9-16(24)20-19(15)21(27)14-6-4-7-17(18(14)22(20)28)25-10-5-13-26-11-2-1-3-12-26/h4,6-9,25H,1-3,5,10-13,23-24H2
InChIKeyAOKMQMYMHRPTCU-UHFFFAOYSA-N
XLogP2.91
TPSA101.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 52.91
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'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1,5-bis(2-piperidin-1-ylethylamino)anthracene-9,10-dione
CID 14320115
1,4-diamino-5-(2-morpholin-4-ylethylamino)anthracene-9,10-dione
CID 135182847
1-[3-[3-[3-[3-[3-[(9,10-dioxoanthracen-1-yl)amino]propyl]imidazolidin-1-yl]propyl]imidazolidin-1-yl]propylamino]anthracene-9,10-dione
CID 20579889
1-(2-morpholin-4-ylethylamino)anthracene-9,10-dione
CID 3959118
2-amino-3-(3-pyrrolidin-1-ylpropylamino)benzamide
CID 115546016
1-amino-5-(3-hydroxypropylamino)anthracene-9,10-dione;propan-1-ol
CID 143008891
2-[(5-amino-4,8-dihydroxy-9,10-dioxoanthracen-1-yl)amino]-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 58070737
5-N-(3-pyrrolidin-1-ylpropyl)quinoline-5,8-diamine
CID 62991925
3-[[9,10-dioxo-5-[3-(trimethylazaniumyl)propylamino]anthracen-1-yl]amino]propyl-trimethylazanium
CID 169006737
2,6-dimethyl-N-(3-pyrrolidin-1-ylpropyl)aniline
CID 62331138
1,5-bis[3-(dimethylamino)propylamino]anthracene-9,10-dione;dihydrochloride
CID 131875153
3-[[9,10-dioxo-8-[3-(trimethylazaniumyl)propylamino]anthracen-1-yl]amino]propyl-trimethylazanium
CID 169006734

Frequently Asked Questions

What is the IUPAC name of 1,4-diamino-5-(3-piperidin-1-ylpropylamino)anthracene-9,10-dione?
The IUPAC name of 1,4-diamino-5-(3-piperidin-1-ylpropylamino)anthracene-9,10-dione (CID 135182843) is 1,4-diamino-5-(3-piperidin-1-ylpropylamino)anthracene-9,10-dione.
What is the SMILES notation for 1,4-diamino-5-(3-piperidin-1-ylpropylamino)anthracene-9,10-dione?
The canonical SMILES for 1,4-diamino-5-(3-piperidin-1-ylpropylamino)anthracene-9,10-dione is Nc1ccc(N)c2c1C(=O)c1cccc(NCCCN3CCCCC3)c1C2=O.
What is the InChIKey of 1,4-diamino-5-(3-piperidin-1-ylpropylamino)anthracene-9,10-dione?
The InChIKey is AOKMQMYMHRPTCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2/c23-15-8-9-16(24)20-19(15)21(27)14-6-4-7-17(18(14)22(20)28)25-10-5-13-26-11-2-1-3-12-26/h4,6-9,25H,1-3,5,10-13,23-24H2.
What are the key properties of 1,4-diamino-5-(3-piperidin-1-ylpropylamino)anthracene-9,10-dione?
1,4-diamino-5-(3-piperidin-1-ylpropylamino)anthracene-9,10-dione has a molecular weight of 378.48 g/mol, XLogP of 2.91, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diamino-5-(3-piperidin-1-ylpropylamino)anthracene-9,10-dione is sourced from PubChem (CID 135182843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).