3-[4-[(3-acetamidoacridin-9-yl)amino]phenyl]propanoic acid;hydrochloride

C24H22ClN3O3 — CID 3050295

IUPAC3-[4-[(3-acetamidoacridin-9-yl)amino]phenyl]propanoic acid;hydrochloride
SMILESCC(=O)Nc1ccc2c(Nc3ccc(CCC(=O)O)cc3)c3ccccc3nc2c1.Cl
InChIInChI=1S/C24H21N3O3.ClH/c1-15(28)25-18-11-12-20-22(14-18)27-21-5-3-2-4-19(21)24(20)26-17-9-6-16(7-10-17)8-13-23(29)30;/h2-7,9-12,14H,8,13H2,1H3,(H,25,28)(H,26,27)(H,29,30);1H
InChIKeyRYIBTSZQSXSJBX-UHFFFAOYSA-N
MW435.91 g/mol
LogP5.53
Rot. Bonds6

About 3-[4-[(3-acetamidoacridin-9-yl)amino]phenyl]propanoic acid;hydrochloride

3-[4-[(3-acetamidoacridin-9-yl)amino]phenyl]propanoic acid;hydrochloride (PubChem CID 3050295) has the molecular formula C24H22ClN3O3 and a molecular weight of 435.91 g/mol. Its IUPAC name is 3-[4-[(3-acetamidoacridin-9-yl)amino]phenyl]propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-[4-[(3-acetamidoacridin-9-yl)amino]phenyl]propanoic acid;hydrochloride
PubChem CID3050295
Molecular FormulaC24H22ClN3O3
Molecular Weight435.91 g/mol
Exact Mass435.13
IUPAC Name3-[4-[(3-acetamidoacridin-9-yl)amino]phenyl]propanoic acid;hydrochloride
SMILESCC(=O)Nc1ccc2c(Nc3ccc(CCC(=O)O)cc3)c3ccccc3nc2c1.Cl
InChIInChI=1S/C24H21N3O3.ClH/c1-15(28)25-18-11-12-20-22(14-18)27-21-5-3-2-4-19(21)24(20)26-17-9-6-16(7-10-17)8-13-23(29)30;/h2-7,9-12,14H,8,13H2,1H3,(H,25,28)(H,26,27)(H,29,30);1H
InChIKeyRYIBTSZQSXSJBX-UHFFFAOYSA-N
XLogP5.53
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.91
LogP ≤ 55.53
H-Bond Donors ≤ 53
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

Acetanilide, 4'-(9-acridinylamino)-
CID 47508
Acetanilide, 3'-(9-acridinylamino)-
CID 42804
3,6-Diacetamidoacridine
CID 85070
tert-butyl N-[6-[(2-methylpropan-2-yl)oxycarbonylamino]acridin-3-yl]carbamate
CID 18452886
N-[6-(butanoylamino)acridin-3-yl]butanamide
CID 23658666
N-[6-(2,2-dimethylpropanoylamino)acridin-3-yl]-2,2-dimethylpropanamide
CID 44127772
phenyl-N-[6-(phenylcarbonylamino)acridin-3-yl]carboxamide
CID 4153156
methyl N-[6-(methoxycarbonylamino)acridin-3-yl]carbamate
CID 15252802
4-fluoro-N-[6-[(4-fluorobenzoyl)amino]acridin-3-yl]benzamide
CID 23643665
N-[6-(propanoylamino)acridin-3-yl]propanamide
CID 23658665
N-(6-acetamidoacridin-3-yl)-4-fluorobenzamide
CID 23658846
4-amino-N-[6-[(4-aminobenzoyl)amino]acridin-3-yl]benzamide
CID 44127875

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3-acetamidoacridin-9-yl)amino]phenyl]propanoic acid;hydrochloride?
The IUPAC name of 3-[4-[(3-acetamidoacridin-9-yl)amino]phenyl]propanoic acid;hydrochloride (CID 3050295) is 3-[4-[(3-acetamidoacridin-9-yl)amino]phenyl]propanoic acid;hydrochloride.
What is the SMILES notation for 3-[4-[(3-acetamidoacridin-9-yl)amino]phenyl]propanoic acid;hydrochloride?
The canonical SMILES for 3-[4-[(3-acetamidoacridin-9-yl)amino]phenyl]propanoic acid;hydrochloride is CC(=O)Nc1ccc2c(Nc3ccc(CCC(=O)O)cc3)c3ccccc3nc2c1.Cl.
What is the InChIKey of 3-[4-[(3-acetamidoacridin-9-yl)amino]phenyl]propanoic acid;hydrochloride?
The InChIKey is RYIBTSZQSXSJBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O3.ClH/c1-15(28)25-18-11-12-20-22(14-18)27-21-5-3-2-4-19(21)24(20)26-17-9-6-16(7-10-17)8-13-23(29)30;/h2-7,9-12,14H,8,13H2,1H3,(H,25,28)(H,26,27)(H,29,30);1H.
What are the key properties of 3-[4-[(3-acetamidoacridin-9-yl)amino]phenyl]propanoic acid;hydrochloride?
3-[4-[(3-acetamidoacridin-9-yl)amino]phenyl]propanoic acid;hydrochloride has a molecular weight of 435.91 g/mol, XLogP of 5.53, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3-acetamidoacridin-9-yl)amino]phenyl]propanoic acid;hydrochloride is sourced from PubChem (CID 3050295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).