N-[2-[3-(quinolin-4-ylamino)propoxy]phenyl]acridin-9-amine;hydrate

C31H28N4O2 — CID 20846643

IUPACN-[2-[3-(quinolin-4-ylamino)propoxy]phenyl]acridin-9-amine;hydrate
SMILESO.c1ccc(OCCCNc2ccnc3ccccc23)c(Nc2c3ccccc3nc3ccccc23)c1
InChIInChI=1S/C31H26N4O.H2O/c1-4-13-25-22(10-1)26(18-20-33-25)32-19-9-21-36-30-17-8-7-16-29(30)35-31-23-11-2-5-14-27(23)34-28-15-6-3-12-24(28)31;/h1-8,10-18,20H,9,19,21H2,(H,32,33)(H,34,35);1H2
InChIKeyLBXAQIXVIXXIBT-UHFFFAOYSA-N
MW488.59 g/mol
LogP6.74
Rot. Bonds8

About N-[2-[3-(quinolin-4-ylamino)propoxy]phenyl]acridin-9-amine;hydrate

N-[2-[3-(quinolin-4-ylamino)propoxy]phenyl]acridin-9-amine;hydrate (PubChem CID 20846643) has the molecular formula C31H28N4O2 and a molecular weight of 488.59 g/mol. Its IUPAC name is N-[2-[3-(quinolin-4-ylamino)propoxy]phenyl]acridin-9-amine;hydrate.

Molecular Properties

Compound NameN-[2-[3-(quinolin-4-ylamino)propoxy]phenyl]acridin-9-amine;hydrate
PubChem CID20846643
Molecular FormulaC31H28N4O2
Molecular Weight488.59 g/mol
Exact Mass488.22
IUPAC NameN-[2-[3-(quinolin-4-ylamino)propoxy]phenyl]acridin-9-amine;hydrate
SMILESO.c1ccc(OCCCNc2ccnc3ccccc23)c(Nc2c3ccccc3nc3ccccc23)c1
InChIInChI=1S/C31H26N4O.H2O/c1-4-13-25-22(10-1)26(18-20-33-25)32-19-9-21-36-30-17-8-7-16-29(30)35-31-23-11-2-5-14-27(23)34-28-15-6-3-12-24(28)31;/h1-8,10-18,20H,9,19,21H2,(H,32,33)(H,34,35);1H2
InChIKeyLBXAQIXVIXXIBT-UHFFFAOYSA-N
XLogP6.74
TPSA90.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.59
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 N-[2-[3-(quinolin-4-ylamino)propoxy]phenyl]acridin-9-amine;hydrate?
The IUPAC name of N-[2-[3-(quinolin-4-ylamino)propoxy]phenyl]acridin-9-amine;hydrate (CID 20846643) is N-[2-[3-(quinolin-4-ylamino)propoxy]phenyl]acridin-9-amine;hydrate.
What is the SMILES notation for N-[2-[3-(quinolin-4-ylamino)propoxy]phenyl]acridin-9-amine;hydrate?
The canonical SMILES for N-[2-[3-(quinolin-4-ylamino)propoxy]phenyl]acridin-9-amine;hydrate is O.c1ccc(OCCCNc2ccnc3ccccc23)c(Nc2c3ccccc3nc3ccccc23)c1.
What is the InChIKey of N-[2-[3-(quinolin-4-ylamino)propoxy]phenyl]acridin-9-amine;hydrate?
The InChIKey is LBXAQIXVIXXIBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N4O.H2O/c1-4-13-25-22(10-1)26(18-20-33-25)32-19-9-21-36-30-17-8-7-16-29(30)35-31-23-11-2-5-14-27(23)34-28-15-6-3-12-24(28)31;/h1-8,10-18,20H,9,19,21H2,(H,32,33)(H,34,35);1H2.
What are the key properties of N-[2-[3-(quinolin-4-ylamino)propoxy]phenyl]acridin-9-amine;hydrate?
N-[2-[3-(quinolin-4-ylamino)propoxy]phenyl]acridin-9-amine;hydrate has a molecular weight of 488.59 g/mol, XLogP of 6.74, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(quinolin-4-ylamino)propoxy]phenyl]acridin-9-amine;hydrate is sourced from PubChem (CID 20846643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).