1-[2-[2-(diethylamino)ethylamino]ethylamino]-7-hydroxy-4-nitro-10H-acridin-9-one

C21H27N5O4 — CID 10740458

IUPAC1-[2-[2-(diethylamino)ethylamino]ethylamino]-7-hydroxy-4-nitro-10H-acridin-9-one
SMILESCCN(CC)CCNCCNc1ccc([N+](=O)[O-])c2[nH]c3ccc(O)cc3c(=O)c12
InChIInChI=1S/C21H27N5O4/c1-3-25(4-2)12-11-22-9-10-23-17-7-8-18(26(29)30)20-19(17)21(28)15-13-14(27)5-6-16(15)24-20/h5-8,13,22-23,27H,3-4,9-12H2,1-2H3,(H,24,28)
InChIKeyGMNWQLHUMSWDFZ-UHFFFAOYSA-N
MW413.48 g/mol
LogP2.64
Rot. Bonds10

About 1-[2-[2-(diethylamino)ethylamino]ethylamino]-7-hydroxy-4-nitro-10H-acridin-9-one

1-[2-[2-(diethylamino)ethylamino]ethylamino]-7-hydroxy-4-nitro-10H-acridin-9-one (PubChem CID 10740458) has the molecular formula C21H27N5O4 and a molecular weight of 413.48 g/mol. Its IUPAC name is 1-[2-[2-(diethylamino)ethylamino]ethylamino]-7-hydroxy-4-nitro-10H-acridin-9-one.

Molecular Properties

Compound Name1-[2-[2-(diethylamino)ethylamino]ethylamino]-7-hydroxy-4-nitro-10H-acridin-9-one
PubChem CID10740458
Molecular FormulaC21H27N5O4
Molecular Weight413.48 g/mol
Exact Mass413.21
IUPAC Name1-[2-[2-(diethylamino)ethylamino]ethylamino]-7-hydroxy-4-nitro-10H-acridin-9-one
SMILESCCN(CC)CCNCCNc1ccc([N+](=O)[O-])c2[nH]c3ccc(O)cc3c(=O)c12
InChIInChI=1S/C21H27N5O4/c1-3-25(4-2)12-11-22-9-10-23-17-7-8-18(26(29)30)20-19(17)21(28)15-13-14(27)5-6-16(15)24-20/h5-8,13,22-23,27H,3-4,9-12H2,1-2H3,(H,24,28)
InChIKeyGMNWQLHUMSWDFZ-UHFFFAOYSA-N
XLogP2.64
TPSA123.53 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 52.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-[di(propan-2-yl)amino]ethylamino]-7-hydroxy-4-nitro-10H-acridin-9-one
CID 10620880
1-[2-(3,4-dihydroxyphenyl)ethylamino]-7-methoxy-4-nitro-10H-acridin-9-one
CID 162653558
1-[2-[(4-methyl-1-nitroacridin-9-yl)amino]ethylamino]-4-nitro-10H-acridin-9-one
CID 162669334
4-amino-1-[2-(diethylamino)ethylamino]-6,7-dimethoxy-10H-acridin-9-one
CID 10548076
N-[2-(diethylamino)ethyl]-5-hydroxy-2-nitrobenzamide
CID 102740736
N,N-diethylethanamine;3,4-dinitrophenol
CID 71360717
7-tert-butyl-1-chloro-4-nitro-10H-acridin-9-one
CID 10019570
4-[2-(diethylamino)ethylamino]-3-nitrobenzonitrile
CID 39771853
4-[2-(diethylamino)ethylamino]-2,9-dihydropyrido[3,4-b]indol-1-one
CID 169316038
N',N'-diethyl-N-(4-fluoro-2-nitrophenyl)propane-1,3-diamine
CID 115569606
N',N'-diethyl-N-(6-methyl-9H-pyrido[2,3-b]indol-4-yl)ethane-1,2-diamine
CID 44523226
3-(2-aminoethylamino)-4-nitrophenol
CID 18984056

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(diethylamino)ethylamino]ethylamino]-7-hydroxy-4-nitro-10H-acridin-9-one?
The IUPAC name of 1-[2-[2-(diethylamino)ethylamino]ethylamino]-7-hydroxy-4-nitro-10H-acridin-9-one (CID 10740458) is 1-[2-[2-(diethylamino)ethylamino]ethylamino]-7-hydroxy-4-nitro-10H-acridin-9-one.
What is the SMILES notation for 1-[2-[2-(diethylamino)ethylamino]ethylamino]-7-hydroxy-4-nitro-10H-acridin-9-one?
The canonical SMILES for 1-[2-[2-(diethylamino)ethylamino]ethylamino]-7-hydroxy-4-nitro-10H-acridin-9-one is CCN(CC)CCNCCNc1ccc([N+](=O)[O-])c2[nH]c3ccc(O)cc3c(=O)c12.
What is the InChIKey of 1-[2-[2-(diethylamino)ethylamino]ethylamino]-7-hydroxy-4-nitro-10H-acridin-9-one?
The InChIKey is GMNWQLHUMSWDFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O4/c1-3-25(4-2)12-11-22-9-10-23-17-7-8-18(26(29)30)20-19(17)21(28)15-13-14(27)5-6-16(15)24-20/h5-8,13,22-23,27H,3-4,9-12H2,1-2H3,(H,24,28).
What are the key properties of 1-[2-[2-(diethylamino)ethylamino]ethylamino]-7-hydroxy-4-nitro-10H-acridin-9-one?
1-[2-[2-(diethylamino)ethylamino]ethylamino]-7-hydroxy-4-nitro-10H-acridin-9-one has a molecular weight of 413.48 g/mol, XLogP of 2.64, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(diethylamino)ethylamino]ethylamino]-7-hydroxy-4-nitro-10H-acridin-9-one is sourced from PubChem (CID 10740458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).