1-[2-[di(propan-2-yl)amino]ethylamino]-7-hydroxy-4-nitro-10H-acridin-9-one

C21H26N4O4 — CID 10620880

IUPAC1-[2-[di(propan-2-yl)amino]ethylamino]-7-hydroxy-4-nitro-10H-acridin-9-one
SMILESCC(C)N(CCNc1ccc([N+](=O)[O-])c2[nH]c3ccc(O)cc3c(=O)c12)C(C)C
InChIInChI=1S/C21H26N4O4/c1-12(2)24(13(3)4)10-9-22-17-7-8-18(25(28)29)20-19(17)21(27)15-11-14(26)5-6-16(15)23-20/h5-8,11-13,22,26H,9-10H2,1-4H3,(H,23,27)
InChIKeyYHNRJAAVTIKVSJ-UHFFFAOYSA-N
MW398.46 g/mol
LogP3.83
Rot. Bonds7

About 1-[2-[di(propan-2-yl)amino]ethylamino]-7-hydroxy-4-nitro-10H-acridin-9-one

1-[2-[di(propan-2-yl)amino]ethylamino]-7-hydroxy-4-nitro-10H-acridin-9-one (PubChem CID 10620880) has the molecular formula C21H26N4O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is 1-[2-[di(propan-2-yl)amino]ethylamino]-7-hydroxy-4-nitro-10H-acridin-9-one.

Molecular Properties

Compound Name1-[2-[di(propan-2-yl)amino]ethylamino]-7-hydroxy-4-nitro-10H-acridin-9-one
PubChem CID10620880
Molecular FormulaC21H26N4O4
Molecular Weight398.46 g/mol
Exact Mass398.20
IUPAC Name1-[2-[di(propan-2-yl)amino]ethylamino]-7-hydroxy-4-nitro-10H-acridin-9-one
SMILESCC(C)N(CCNc1ccc([N+](=O)[O-])c2[nH]c3ccc(O)cc3c(=O)c12)C(C)C
InChIInChI=1S/C21H26N4O4/c1-12(2)24(13(3)4)10-9-22-17-7-8-18(25(28)29)20-19(17)21(27)15-11-14(26)5-6-16(15)23-20/h5-8,11-13,22,26H,9-10H2,1-4H3,(H,23,27)
InChIKeyYHNRJAAVTIKVSJ-UHFFFAOYSA-N
XLogP3.83
TPSA111.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-[2-(diethylamino)ethylamino]ethylamino]-7-hydroxy-4-nitro-10H-acridin-9-one
CID 10740458
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
7-tert-butyl-1-chloro-4-nitro-10H-acridin-9-one
CID 10019570
N-(3-nitro-4-pyridinyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 28889726
N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 26441981
N-(2-methyl-6-nitrophenyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 78918366
N-(3-methyl-2-nitrophenyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 102604988
3-N-[2-[di(propan-2-yl)amino]ethyl]-2-nitrobenzene-1,3-diamine
CID 80770797
3-(2-aminoethylamino)-4-nitrophenol
CID 18984056
N-methyl-3-[2-[methyl(propan-2-yl)amino]ethylamino]-4-nitrobenzamide
CID 82993036
N'-methyl-N-(8-nitroisoquinolin-5-yl)-N'-propan-2-ylethane-1,2-diamine
CID 62640892

Frequently Asked Questions

What is the IUPAC name of 1-[2-[di(propan-2-yl)amino]ethylamino]-7-hydroxy-4-nitro-10H-acridin-9-one?
The IUPAC name of 1-[2-[di(propan-2-yl)amino]ethylamino]-7-hydroxy-4-nitro-10H-acridin-9-one (CID 10620880) is 1-[2-[di(propan-2-yl)amino]ethylamino]-7-hydroxy-4-nitro-10H-acridin-9-one.
What is the SMILES notation for 1-[2-[di(propan-2-yl)amino]ethylamino]-7-hydroxy-4-nitro-10H-acridin-9-one?
The canonical SMILES for 1-[2-[di(propan-2-yl)amino]ethylamino]-7-hydroxy-4-nitro-10H-acridin-9-one is CC(C)N(CCNc1ccc([N+](=O)[O-])c2[nH]c3ccc(O)cc3c(=O)c12)C(C)C.
What is the InChIKey of 1-[2-[di(propan-2-yl)amino]ethylamino]-7-hydroxy-4-nitro-10H-acridin-9-one?
The InChIKey is YHNRJAAVTIKVSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4/c1-12(2)24(13(3)4)10-9-22-17-7-8-18(25(28)29)20-19(17)21(27)15-11-14(26)5-6-16(15)23-20/h5-8,11-13,22,26H,9-10H2,1-4H3,(H,23,27).
What are the key properties of 1-[2-[di(propan-2-yl)amino]ethylamino]-7-hydroxy-4-nitro-10H-acridin-9-one?
1-[2-[di(propan-2-yl)amino]ethylamino]-7-hydroxy-4-nitro-10H-acridin-9-one has a molecular weight of 398.46 g/mol, XLogP of 3.83, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[di(propan-2-yl)amino]ethylamino]-7-hydroxy-4-nitro-10H-acridin-9-one is sourced from PubChem (CID 10620880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).