[3-oxo-3-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butylamino]propyl] nitrate

C20H26N4O4 — CID 24800295

IUPAC[3-oxo-3-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butylamino]propyl] nitrate
SMILESO=C(CCO[N+](=O)[O-])NCCCCNc1c2c(nc3ccccc13)CCCC2
InChIInChI=1S/C20H26N4O4/c25-19(11-14-28-24(26)27)21-12-5-6-13-22-20-15-7-1-3-9-17(15)23-18-10-4-2-8-16(18)20/h1,3,7,9H,2,4-6,8,10-14H2,(H,21,25)(H,22,23)
InChIKeyFZBSIZBRWNKKOD-UHFFFAOYSA-N
MW386.45 g/mol
LogP3.02
Rot. Bonds10

About [3-oxo-3-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butylamino]propyl] nitrate

[3-oxo-3-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butylamino]propyl] nitrate (PubChem CID 24800295) has the molecular formula C20H26N4O4 and a molecular weight of 386.45 g/mol. Its IUPAC name is [3-oxo-3-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butylamino]propyl] nitrate.

Molecular Properties

Compound Name[3-oxo-3-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butylamino]propyl] nitrate
PubChem CID24800295
Molecular FormulaC20H26N4O4
Molecular Weight386.45 g/mol
Exact Mass386.20
IUPAC Name[3-oxo-3-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butylamino]propyl] nitrate
SMILESO=C(CCO[N+](=O)[O-])NCCCCNc1c2c(nc3ccccc13)CCCC2
InChIInChI=1S/C20H26N4O4/c25-19(11-14-28-24(26)27)21-12-5-6-13-22-20-15-7-1-3-9-17(15)23-18-10-4-2-8-16(18)20/h1,3,7,9H,2,4-6,8,10-14H2,(H,21,25)(H,22,23)
InChIKeyFZBSIZBRWNKKOD-UHFFFAOYSA-N
XLogP3.02
TPSA106.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

4-(1,2,3,4-tetrahydroacridin-9-ylamino)butylcarbamic acid
CID 118035689
2,2-dimethyl-N-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]propanamide
CID 24799949
N-hydroxy-7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptanamide
CID 86293041
N,N'-bis(1,2,3,4-tetrahydroacridin-9-yl)decane-1,10-diamine;dihydrochloride
CID 23644646
N,N'-bis(2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)hexane-1,6-diamine
CID 15490813
1H-indol-6-yl N-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]carbamate
CID 177380795
N-phenyl-N'-(1,2,3,4-tetrahydroacridin-9-yl)dodecane-1,12-diamine
CID 46889316
5-(dithiolan-3-yl)-N-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]pentanamide
CID 11316712
N-octyl-1,2,3,4-tetrahydroacridin-9-amine
CID 10018304
4-fluoro-N-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]benzamide;hydrochloride
CID 53361168
N-(7-phenylheptyl)-1,2,3,4-tetrahydroacridin-9-amine
CID 10761844
N'-(1,2,3,4-tetrahydroacridin-9-yl)heptane-1,7-diamine;hydrochloride
CID 45265092

Frequently Asked Questions

What is the IUPAC name of [3-oxo-3-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butylamino]propyl] nitrate?
The IUPAC name of [3-oxo-3-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butylamino]propyl] nitrate (CID 24800295) is [3-oxo-3-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butylamino]propyl] nitrate.
What is the SMILES notation for [3-oxo-3-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butylamino]propyl] nitrate?
The canonical SMILES for [3-oxo-3-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butylamino]propyl] nitrate is O=C(CCO[N+](=O)[O-])NCCCCNc1c2c(nc3ccccc13)CCCC2.
What is the InChIKey of [3-oxo-3-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butylamino]propyl] nitrate?
The InChIKey is FZBSIZBRWNKKOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O4/c25-19(11-14-28-24(26)27)21-12-5-6-13-22-20-15-7-1-3-9-17(15)23-18-10-4-2-8-16(18)20/h1,3,7,9H,2,4-6,8,10-14H2,(H,21,25)(H,22,23).
What are the key properties of [3-oxo-3-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butylamino]propyl] nitrate?
[3-oxo-3-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butylamino]propyl] nitrate has a molecular weight of 386.45 g/mol, XLogP of 3.02, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-oxo-3-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butylamino]propyl] nitrate is sourced from PubChem (CID 24800295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).