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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N',N'-dimethyl-N-(1-nitroacridin-9-yl)propane-1,3-diamine;hydrochloride
CID 54607240
4-[(1-nitroacridin-9-yl)amino]butanoic acid
CID 14580025
1-[2-[(4-methyl-1-nitroacridin-9-yl)amino]ethylamino]-4-nitro-10H-acridin-9-one
CID 162669334
9-[3-(dimethylamino)propylamino]-N-hydroxy-4-methylacridin-1-amine oxide;hydrochloride
CID 21122674
N-hydroxy-7-methoxy-4-methyl-9-(2-propanoyloxyethylamino)acridin-1-amine oxide
CID 10156910
3-[4-(3-aminopropylamino)butylamino]propyl 5-(acridin-9-ylamino)pentanoate
CID 10345062
2-[(3-nitroquinolin-4-yl)amino]ethyl carbamate
CID 23019820
3-N,3-N-dimethyl-1-N-(1-nitroacridin-9-yl)pentane-1,3-diamine
CID 10089369
4-methyl-N-(4-methyl-3-nitrophenyl)acridin-9-amine
CID 71375707
1-nitro-N-(2-pyridin-2-ylethyl)acridin-9-amine;dihydrochloride
CID 21142984
3-methyl-4-nitro-N-(3-phenoxypropyl)aniline
CID 60969199
methyl 2-[4-(butylamino)-2-methylquinolin-3-yl]acetate
CID 110432495

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).