[3-(acridin-9-ylamino)-5-methylphenyl]methyl 2-[4-[ethyl(propyl)amino]phenyl]acetate

C34H35N3O2 — CID 59761594

IUPAC[3-(acridin-9-ylamino)-5-methylphenyl]methyl 2-[4-[ethyl(propyl)amino]phenyl]acetate
SMILESCCCN(CC)c1ccc(CC(=O)OCc2cc(C)cc(Nc3c4ccccc4nc4ccccc34)c2)cc1
InChIInChI=1S/C34H35N3O2/c1-4-18-37(5-2)28-16-14-25(15-17-28)22-33(38)39-23-26-19-24(3)20-27(21-26)35-34-29-10-6-8-12-31(29)36-32-13-9-7-11-30(32)34/h6-17,19-21H,4-5,18,22-23H2,1-3H3,(H,35,36)
InChIKeyGJRMKSIBADBBTG-UHFFFAOYSA-N
MW517.67 g/mol
LogP7.96
Rot. Bonds10

About [3-(acridin-9-ylamino)-5-methylphenyl]methyl 2-[4-[ethyl(propyl)amino]phenyl]acetate

[3-(acridin-9-ylamino)-5-methylphenyl]methyl 2-[4-[ethyl(propyl)amino]phenyl]acetate (PubChem CID 59761594) has the molecular formula C34H35N3O2 and a molecular weight of 517.67 g/mol. Its IUPAC name is [3-(acridin-9-ylamino)-5-methylphenyl]methyl 2-[4-[ethyl(propyl)amino]phenyl]acetate.

Molecular Properties

Compound Name[3-(acridin-9-ylamino)-5-methylphenyl]methyl 2-[4-[ethyl(propyl)amino]phenyl]acetate
PubChem CID59761594
Molecular FormulaC34H35N3O2
Molecular Weight517.67 g/mol
Exact Mass517.27
IUPAC Name[3-(acridin-9-ylamino)-5-methylphenyl]methyl 2-[4-[ethyl(propyl)amino]phenyl]acetate
SMILESCCCN(CC)c1ccc(CC(=O)OCc2cc(C)cc(Nc3c4ccccc4nc4ccccc34)c2)cc1
InChIInChI=1S/C34H35N3O2/c1-4-18-37(5-2)28-16-14-25(15-17-28)22-33(38)39-23-26-19-24(3)20-27(21-26)35-34-29-10-6-8-12-31(29)36-32-13-9-7-11-30(32)34/h6-17,19-21H,4-5,18,22-23H2,1-3H3,(H,35,36)
InChIKeyGJRMKSIBADBBTG-UHFFFAOYSA-N
XLogP7.96
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.67
LogP ≤ 57.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'amino_acridine_A(46)', '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 [3-(acridin-9-ylamino)-5-methylphenyl]methyl 2-[4-[ethyl(propyl)amino]phenyl]acetate?
The IUPAC name of [3-(acridin-9-ylamino)-5-methylphenyl]methyl 2-[4-[ethyl(propyl)amino]phenyl]acetate (CID 59761594) is [3-(acridin-9-ylamino)-5-methylphenyl]methyl 2-[4-[ethyl(propyl)amino]phenyl]acetate.
What is the SMILES notation for [3-(acridin-9-ylamino)-5-methylphenyl]methyl 2-[4-[ethyl(propyl)amino]phenyl]acetate?
The canonical SMILES for [3-(acridin-9-ylamino)-5-methylphenyl]methyl 2-[4-[ethyl(propyl)amino]phenyl]acetate is CCCN(CC)c1ccc(CC(=O)OCc2cc(C)cc(Nc3c4ccccc4nc4ccccc34)c2)cc1.
What is the InChIKey of [3-(acridin-9-ylamino)-5-methylphenyl]methyl 2-[4-[ethyl(propyl)amino]phenyl]acetate?
The InChIKey is GJRMKSIBADBBTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N3O2/c1-4-18-37(5-2)28-16-14-25(15-17-28)22-33(38)39-23-26-19-24(3)20-27(21-26)35-34-29-10-6-8-12-31(29)36-32-13-9-7-11-30(32)34/h6-17,19-21H,4-5,18,22-23H2,1-3H3,(H,35,36).
What are the key properties of [3-(acridin-9-ylamino)-5-methylphenyl]methyl 2-[4-[ethyl(propyl)amino]phenyl]acetate?
[3-(acridin-9-ylamino)-5-methylphenyl]methyl 2-[4-[ethyl(propyl)amino]phenyl]acetate has a molecular weight of 517.67 g/mol, XLogP of 7.96, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(acridin-9-ylamino)-5-methylphenyl]methyl 2-[4-[ethyl(propyl)amino]phenyl]acetate is sourced from PubChem (CID 59761594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).