3-[4-[(4-methylacridin-9-yl)amino]phenoxy]propanoic acid;hydrochloride

C23H21ClN2O3 — CID 90673838

IUPAC3-[4-[(4-methylacridin-9-yl)amino]phenoxy]propanoic acid;hydrochloride
SMILESCc1cccc2c(Nc3ccc(OCCC(=O)O)cc3)c3ccccc3nc12.Cl
InChIInChI=1S/C23H20N2O3.ClH/c1-15-5-4-7-19-22(15)25-20-8-3-2-6-18(20)23(19)24-16-9-11-17(12-10-16)28-14-13-21(26)27;/h2-12H,13-14H2,1H3,(H,24,25)(H,26,27);1H
InChIKeyQEZPTQXVWIYIIA-UHFFFAOYSA-N
MW408.89 g/mol
LogP5.72
Rot. Bonds6

About 3-[4-[(4-methylacridin-9-yl)amino]phenoxy]propanoic acid;hydrochloride

3-[4-[(4-methylacridin-9-yl)amino]phenoxy]propanoic acid;hydrochloride (PubChem CID 90673838) has the molecular formula C23H21ClN2O3 and a molecular weight of 408.89 g/mol. Its IUPAC name is 3-[4-[(4-methylacridin-9-yl)amino]phenoxy]propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-[4-[(4-methylacridin-9-yl)amino]phenoxy]propanoic acid;hydrochloride
PubChem CID90673838
Molecular FormulaC23H21ClN2O3
Molecular Weight408.89 g/mol
Exact Mass408.12
IUPAC Name3-[4-[(4-methylacridin-9-yl)amino]phenoxy]propanoic acid;hydrochloride
SMILESCc1cccc2c(Nc3ccc(OCCC(=O)O)cc3)c3ccccc3nc12.Cl
InChIInChI=1S/C23H20N2O3.ClH/c1-15-5-4-7-19-22(15)25-20-8-3-2-6-18(20)23(19)24-16-9-11-17(12-10-16)28-14-13-21(26)27;/h2-12H,13-14H2,1H3,(H,24,25)(H,26,27);1H
InChIKeyQEZPTQXVWIYIIA-UHFFFAOYSA-N
XLogP5.72
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.89
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(4-methylacridin-9-yl)amino]phenoxy]propanoic acid;hydrochloride
CID 90673846
2-[2-methyl-4-(4-propoxyanilino)quinolin-3-yl]acetic acid
CID 110435384
4-methyl-N-(4-methyl-3-nitrophenyl)acridin-9-amine
CID 71375707
methyl 2-[4-(4-methoxyanilino)-2-methylquinolin-3-yl]acetate
CID 110435325
2-[4-(4-propoxyanilino)quinolin-2-yl]acetic acid
CID 110435510
9-[3-[4-[bis(2-chloroethyl)amino]butoxy]anilino]-N-[2-(dimethylamino)ethyl]-5-methylacridine-4-carboxamide;9-[4-[4-[bis(2-chloroethyl)amino]butoxy]anilino]-N-[2-(dimethylamino)ethyl]-5-methylacridine-4-carboxamide;9-[4-[2-[bis(2-chloroethyl)amino]ethoxy]anilino]-N-[2-(dimethylamino)ethyl]-5-methylacridine-4-carboxamide;9-[3-[bis(2-chloroethyl)aminomethyl]anilino]-N-[2-(dimethylamino)ethyl]-5-methylacridine-4-carboxamide;N-[3-[bis(2-chloroethyl)aminomethyl]phenyl]acridin-9-amine;N-[4-[bis(2-chloroethyl)aminomethyl]phenyl]acridin-9-amine
CID 158860940
5-(4-anilinophenoxy)pentanoic acid
CID 43519556
4-[4-(4-methylquinolin-2-yl)phenoxy]butanoic acid
CID 17466697
ethyl 5-[4-[(2-methylquinazolin-4-yl)amino]phenoxy]pentanoate
CID 122550142
ethyl 4-(4-hydroxyanilino)-8-methylquinoline-3-carboxylate;hydrochloride
CID 2790966
9-anilino-N-[2-(dimethylamino)ethyl]acridine-4-carboxamide
CID 59765054
2-[4-[4-(dimethylamino)anilino]-2-methylquinolin-3-yl]acetic acid
CID 110435373

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-methylacridin-9-yl)amino]phenoxy]propanoic acid;hydrochloride?
The IUPAC name of 3-[4-[(4-methylacridin-9-yl)amino]phenoxy]propanoic acid;hydrochloride (CID 90673838) is 3-[4-[(4-methylacridin-9-yl)amino]phenoxy]propanoic acid;hydrochloride.
What is the SMILES notation for 3-[4-[(4-methylacridin-9-yl)amino]phenoxy]propanoic acid;hydrochloride?
The canonical SMILES for 3-[4-[(4-methylacridin-9-yl)amino]phenoxy]propanoic acid;hydrochloride is Cc1cccc2c(Nc3ccc(OCCC(=O)O)cc3)c3ccccc3nc12.Cl.
What is the InChIKey of 3-[4-[(4-methylacridin-9-yl)amino]phenoxy]propanoic acid;hydrochloride?
The InChIKey is QEZPTQXVWIYIIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O3.ClH/c1-15-5-4-7-19-22(15)25-20-8-3-2-6-18(20)23(19)24-16-9-11-17(12-10-16)28-14-13-21(26)27;/h2-12H,13-14H2,1H3,(H,24,25)(H,26,27);1H.
What are the key properties of 3-[4-[(4-methylacridin-9-yl)amino]phenoxy]propanoic acid;hydrochloride?
3-[4-[(4-methylacridin-9-yl)amino]phenoxy]propanoic acid;hydrochloride has a molecular weight of 408.89 g/mol, XLogP of 5.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-methylacridin-9-yl)amino]phenoxy]propanoic acid;hydrochloride is sourced from PubChem (CID 90673838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).