3-[(4-methyl-1-nitroacridin-9-yl)amino]propyl propanoate;hydrochloride

C20H22ClN3O4 — CID 18505074

IUPAC3-[(4-methyl-1-nitroacridin-9-yl)amino]propyl propanoate;hydrochloride
SMILESCCC(=O)OCCCNc1c2ccccc2nc2c(C)ccc([N+](=O)[O-])c12.Cl
InChIInChI=1S/C20H21N3O4.ClH/c1-3-17(24)27-12-6-11-21-20-14-7-4-5-8-15(14)22-19-13(2)9-10-16(18(19)20)23(25)26;/h4-5,7-10H,3,6,11-12H2,1-2H3,(H,21,22);1H
InChIKeyPVHOLVKOBYNRRS-UHFFFAOYSA-N
MW403.87 g/mol
LogP4.78
Rot. Bonds7

About 3-[(4-methyl-1-nitroacridin-9-yl)amino]propyl propanoate;hydrochloride

3-[(4-methyl-1-nitroacridin-9-yl)amino]propyl propanoate;hydrochloride (PubChem CID 18505074) has the molecular formula C20H22ClN3O4 and a molecular weight of 403.87 g/mol. Its IUPAC name is 3-[(4-methyl-1-nitroacridin-9-yl)amino]propyl propanoate;hydrochloride.

Molecular Properties

Compound Name3-[(4-methyl-1-nitroacridin-9-yl)amino]propyl propanoate;hydrochloride
PubChem CID18505074
Molecular FormulaC20H22ClN3O4
Molecular Weight403.87 g/mol
Exact Mass403.13
IUPAC Name3-[(4-methyl-1-nitroacridin-9-yl)amino]propyl propanoate;hydrochloride
SMILESCCC(=O)OCCCNc1c2ccccc2nc2c(C)ccc([N+](=O)[O-])c12.Cl
InChIInChI=1S/C20H21N3O4.ClH/c1-3-17(24)27-12-6-11-21-20-14-7-4-5-8-15(14)22-19-13(2)9-10-16(18(19)20)23(25)26;/h4-5,7-10H,3,6,11-12H2,1-2H3,(H,21,22);1H
InChIKeyPVHOLVKOBYNRRS-UHFFFAOYSA-N
XLogP4.78
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.87
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methyl-1-nitroacridin-9-yl)amino]propyl propanoate;hydrochloride?
The IUPAC name of 3-[(4-methyl-1-nitroacridin-9-yl)amino]propyl propanoate;hydrochloride (CID 18505074) is 3-[(4-methyl-1-nitroacridin-9-yl)amino]propyl propanoate;hydrochloride.
What is the SMILES notation for 3-[(4-methyl-1-nitroacridin-9-yl)amino]propyl propanoate;hydrochloride?
The canonical SMILES for 3-[(4-methyl-1-nitroacridin-9-yl)amino]propyl propanoate;hydrochloride is CCC(=O)OCCCNc1c2ccccc2nc2c(C)ccc([N+](=O)[O-])c12.Cl.
What is the InChIKey of 3-[(4-methyl-1-nitroacridin-9-yl)amino]propyl propanoate;hydrochloride?
The InChIKey is PVHOLVKOBYNRRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4.ClH/c1-3-17(24)27-12-6-11-21-20-14-7-4-5-8-15(14)22-19-13(2)9-10-16(18(19)20)23(25)26;/h4-5,7-10H,3,6,11-12H2,1-2H3,(H,21,22);1H.
What are the key properties of 3-[(4-methyl-1-nitroacridin-9-yl)amino]propyl propanoate;hydrochloride?
3-[(4-methyl-1-nitroacridin-9-yl)amino]propyl propanoate;hydrochloride has a molecular weight of 403.87 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methyl-1-nitroacridin-9-yl)amino]propyl propanoate;hydrochloride is sourced from PubChem (CID 18505074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).