N-[9-(4-bromoanilino)acridin-3-yl]-3-pyrrolidin-1-ylpropanamide

C26H25BrN4O — CID 163184703

IUPACN-[9-(4-bromoanilino)acridin-3-yl]-3-pyrrolidin-1-ylpropanamide
SMILESO=C(CCN1CCCC1)Nc1ccc2c(Nc3ccc(Br)cc3)c3ccccc3nc2c1
InChIInChI=1S/C26H25BrN4O/c27-18-7-9-19(10-8-18)29-26-21-5-1-2-6-23(21)30-24-17-20(11-12-22(24)26)28-25(32)13-16-31-14-3-4-15-31/h1-2,5-12,17H,3-4,13-16H2,(H,28,32)(H,29,30)
InChIKeyUNGAOAKJISVZGQ-UHFFFAOYSA-N
MW489.42 g/mol
LogP6.32
Rot. Bonds6

About N-[9-(4-bromoanilino)acridin-3-yl]-3-pyrrolidin-1-ylpropanamide

N-[9-(4-bromoanilino)acridin-3-yl]-3-pyrrolidin-1-ylpropanamide (PubChem CID 163184703) has the molecular formula C26H25BrN4O and a molecular weight of 489.42 g/mol. Its IUPAC name is N-[9-(4-bromoanilino)acridin-3-yl]-3-pyrrolidin-1-ylpropanamide.

Molecular Properties

Compound NameN-[9-(4-bromoanilino)acridin-3-yl]-3-pyrrolidin-1-ylpropanamide
PubChem CID163184703
Molecular FormulaC26H25BrN4O
Molecular Weight489.42 g/mol
Exact Mass488.12
IUPAC NameN-[9-(4-bromoanilino)acridin-3-yl]-3-pyrrolidin-1-ylpropanamide
SMILESO=C(CCN1CCCC1)Nc1ccc2c(Nc3ccc(Br)cc3)c3ccccc3nc2c1
InChIInChI=1S/C26H25BrN4O/c27-18-7-9-19(10-8-18)29-26-21-5-1-2-6-23(21)30-24-17-20(11-12-22(24)26)28-25(32)13-16-31-14-3-4-15-31/h1-2,5-12,17H,3-4,13-16H2,(H,28,32)(H,29,30)
InChIKeyUNGAOAKJISVZGQ-UHFFFAOYSA-N
XLogP6.32
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.42
LogP ≤ 56.32
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-[[3,6-bis(3-pyrrolidin-1-ylpropanoylamino)acridin-9-yl]amino]benzoic acid;tris(2,2,2-trifluoroacetic acid)
CID 25198829
N-[9-methyl-6-(3-pyrrolidin-1-ylpropanoylamino)acridin-3-yl]-3-pyrrolidin-1-ylpropanamide
CID 59868948
N-[9-(cycloheptylamino)-6-(3-pyrrolidin-1-ylpropanoylamino)acridin-3-yl]-3-pyrrolidin-1-ylpropanamide
CID 10120705
N-[9-(3-aminoanilino)-7-(3-pyrrolidin-1-ylpropanoylamino)acridin-2-yl]-3-pyrrolidin-1-ylpropanamide
CID 10120542
N'-[4-[[3,6-bis(3-pyrrolidin-1-ylpropanoylamino)acridin-9-yl]amino]phenyl]-N-[2-(diethylamino)ethyl]hexanediamide
CID 10350345
N-[6-[3-[butyl(methyl)amino]propanoylamino]-9-[2-(dimethylamino)ethylamino]acridin-3-yl]-3-pyrrolidin-1-ylpropanamide
CID 142109476
N-(3-naphthalen-1-ylsulfonyl-2H-indazol-6-yl)-3-piperidin-1-ylpropanamide
CID 53323436
N-(3-naphthalen-1-ylsulfonyl-2H-indazol-6-yl)-3-piperidin-1-ylpropanamide;hydrochloride
CID 53323435
N-[10,13-dimethyl-14-(3-pyrrolidin-1-ylpropanoyl)-2,10,13,14-tetrazatetracyclo[13.3.1.03,8.09,18]nonadeca-1,3(8),4,6,9(18),15(19),16-heptaen-5-yl]-3-pyrrolidin-1-ylpropanamide
CID 21074095
N-[9-anilino-7-(3-pyrrolidin-1-ylpropanoylamino)acridin-2-yl]-3-pyrrolidin-1-ylpropanamide;N-[9-[4-(dimethylamino)anilino]-6-(3-pyrrolidin-1-ylpropanoylamino)acridin-3-yl]-3-pyrrolidin-1-ylpropanamide;N-[9-(2-hydroxyanilino)-7-(3-pyrrolidin-1-ylpropanoylamino)acridin-2-yl]-3-pyrrolidin-1-ylpropanamide;methane;N-[9-(3-methoxyanilino)-7-(3-pyrrolidin-1-ylpropanoylamino)acridin-2-yl]-3-pyrrolidin-1-ylpropanamide;N-[9-oxo-7-(3-pyrrolidin-1-ylpropanoylamino)-10H-acridin-2-yl]-3-pyrrolidin-1-ylpropanamide
CID 162221016
N-(3-bromo-4-methylphenyl)-3-piperidin-1-ylpropanamide
CID 778184
3-[3-(azepan-1-yl)propanoylamino]benzoic acid
CID 53215946

Frequently Asked Questions

What is the IUPAC name of N-[9-(4-bromoanilino)acridin-3-yl]-3-pyrrolidin-1-ylpropanamide?
The IUPAC name of N-[9-(4-bromoanilino)acridin-3-yl]-3-pyrrolidin-1-ylpropanamide (CID 163184703) is N-[9-(4-bromoanilino)acridin-3-yl]-3-pyrrolidin-1-ylpropanamide.
What is the SMILES notation for N-[9-(4-bromoanilino)acridin-3-yl]-3-pyrrolidin-1-ylpropanamide?
The canonical SMILES for N-[9-(4-bromoanilino)acridin-3-yl]-3-pyrrolidin-1-ylpropanamide is O=C(CCN1CCCC1)Nc1ccc2c(Nc3ccc(Br)cc3)c3ccccc3nc2c1.
What is the InChIKey of N-[9-(4-bromoanilino)acridin-3-yl]-3-pyrrolidin-1-ylpropanamide?
The InChIKey is UNGAOAKJISVZGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25BrN4O/c27-18-7-9-19(10-8-18)29-26-21-5-1-2-6-23(21)30-24-17-20(11-12-22(24)26)28-25(32)13-16-31-14-3-4-15-31/h1-2,5-12,17H,3-4,13-16H2,(H,28,32)(H,29,30).
What are the key properties of N-[9-(4-bromoanilino)acridin-3-yl]-3-pyrrolidin-1-ylpropanamide?
N-[9-(4-bromoanilino)acridin-3-yl]-3-pyrrolidin-1-ylpropanamide has a molecular weight of 489.42 g/mol, XLogP of 6.32, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-(4-bromoanilino)acridin-3-yl]-3-pyrrolidin-1-ylpropanamide is sourced from PubChem (CID 163184703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).