N-[4-[3-[2-(4-methoxyphenyl)ethylamino]propyl]phenyl]-9-oxo-10H-acridine-4-carboxamide

C32H31N3O3 — CID 19974646

IUPACN-[4-[3-[2-(4-methoxyphenyl)ethylamino]propyl]phenyl]-9-oxo-10H-acridine-4-carboxamide
SMILESCOc1ccc(CCNCCCc2ccc(NC(=O)c3cccc4c(=O)c5ccccc5[nH]c34)cc2)cc1
InChIInChI=1S/C32H31N3O3/c1-38-25-17-13-23(14-18-25)19-21-33-20-5-6-22-11-15-24(16-12-22)34-32(37)28-9-4-8-27-30(28)35-29-10-3-2-7-26(29)31(27)36/h2-4,7-18,33H,5-6,19-21H2,1H3,(H,34,37)(H,35,36)
InChIKeyWFZDQJSAVOIYNQ-UHFFFAOYSA-N
MW505.62 g/mol
LogP5.71
Rot. Bonds10

About N-[4-[3-[2-(4-methoxyphenyl)ethylamino]propyl]phenyl]-9-oxo-10H-acridine-4-carboxamide

N-[4-[3-[2-(4-methoxyphenyl)ethylamino]propyl]phenyl]-9-oxo-10H-acridine-4-carboxamide (PubChem CID 19974646) has the molecular formula C32H31N3O3 and a molecular weight of 505.62 g/mol. Its IUPAC name is N-[4-[3-[2-(4-methoxyphenyl)ethylamino]propyl]phenyl]-9-oxo-10H-acridine-4-carboxamide.

Molecular Properties

Compound NameN-[4-[3-[2-(4-methoxyphenyl)ethylamino]propyl]phenyl]-9-oxo-10H-acridine-4-carboxamide
PubChem CID19974646
Molecular FormulaC32H31N3O3
Molecular Weight505.62 g/mol
Exact Mass505.24
IUPAC NameN-[4-[3-[2-(4-methoxyphenyl)ethylamino]propyl]phenyl]-9-oxo-10H-acridine-4-carboxamide
SMILESCOc1ccc(CCNCCCc2ccc(NC(=O)c3cccc4c(=O)c5ccccc5[nH]c34)cc2)cc1
InChIInChI=1S/C32H31N3O3/c1-38-25-17-13-23(14-18-25)19-21-33-20-5-6-22-11-15-24(16-12-22)34-32(37)28-9-4-8-27-30(28)35-29-10-3-2-7-26(29)31(27)36/h2-4,7-18,33H,5-6,19-21H2,1H3,(H,34,37)(H,35,36)
InChIKeyWFZDQJSAVOIYNQ-UHFFFAOYSA-N
XLogP5.71
TPSA83.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.62
LogP ≤ 55.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-[4-[3-[2-(4-methoxyphenyl)ethylamino]propyl]phenyl]-9-oxo-10H-acridine-4-carboxamide?
The IUPAC name of N-[4-[3-[2-(4-methoxyphenyl)ethylamino]propyl]phenyl]-9-oxo-10H-acridine-4-carboxamide (CID 19974646) is N-[4-[3-[2-(4-methoxyphenyl)ethylamino]propyl]phenyl]-9-oxo-10H-acridine-4-carboxamide.
What is the SMILES notation for N-[4-[3-[2-(4-methoxyphenyl)ethylamino]propyl]phenyl]-9-oxo-10H-acridine-4-carboxamide?
The canonical SMILES for N-[4-[3-[2-(4-methoxyphenyl)ethylamino]propyl]phenyl]-9-oxo-10H-acridine-4-carboxamide is COc1ccc(CCNCCCc2ccc(NC(=O)c3cccc4c(=O)c5ccccc5[nH]c34)cc2)cc1.
What is the InChIKey of N-[4-[3-[2-(4-methoxyphenyl)ethylamino]propyl]phenyl]-9-oxo-10H-acridine-4-carboxamide?
The InChIKey is WFZDQJSAVOIYNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N3O3/c1-38-25-17-13-23(14-18-25)19-21-33-20-5-6-22-11-15-24(16-12-22)34-32(37)28-9-4-8-27-30(28)35-29-10-3-2-7-26(29)31(27)36/h2-4,7-18,33H,5-6,19-21H2,1H3,(H,34,37)(H,35,36).
What are the key properties of N-[4-[3-[2-(4-methoxyphenyl)ethylamino]propyl]phenyl]-9-oxo-10H-acridine-4-carboxamide?
N-[4-[3-[2-(4-methoxyphenyl)ethylamino]propyl]phenyl]-9-oxo-10H-acridine-4-carboxamide has a molecular weight of 505.62 g/mol, XLogP of 5.71, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[2-(4-methoxyphenyl)ethylamino]propyl]phenyl]-9-oxo-10H-acridine-4-carboxamide is sourced from PubChem (CID 19974646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).