5-amino-N-[4-[4-[2-(3,4-dimethoxyphenyl)ethylamino]butyl]phenyl]-9-oxo-10H-acridine-4-carboxamide

C34H36N4O4 — CID 19974511

IUPAC5-amino-N-[4-[4-[2-(3,4-dimethoxyphenyl)ethylamino]butyl]phenyl]-9-oxo-10H-acridine-4-carboxamide
SMILESCOc1ccc(CCNCCCCc2ccc(NC(=O)c3cccc4c(=O)c5cccc(N)c5[nH]c34)cc2)cc1OC
InChIInChI=1S/C34H36N4O4/c1-41-29-17-14-23(21-30(29)42-2)18-20-36-19-4-3-7-22-12-15-24(16-13-22)37-34(40)27-10-5-8-25-31(27)38-32-26(33(25)39)9-6-11-28(32)35/h5-6,8-17,21,36H,3-4,7,18-20,35H2,1-2H3,(H,37,40)(H,38,39)
InChIKeyMRYJDJJZRZVAKM-UHFFFAOYSA-N
MW564.69 g/mol
LogP5.69
Rot. Bonds12

About 5-amino-N-[4-[4-[2-(3,4-dimethoxyphenyl)ethylamino]butyl]phenyl]-9-oxo-10H-acridine-4-carboxamide

5-amino-N-[4-[4-[2-(3,4-dimethoxyphenyl)ethylamino]butyl]phenyl]-9-oxo-10H-acridine-4-carboxamide (PubChem CID 19974511) has the molecular formula C34H36N4O4 and a molecular weight of 564.69 g/mol. Its IUPAC name is 5-amino-N-[4-[4-[2-(3,4-dimethoxyphenyl)ethylamino]butyl]phenyl]-9-oxo-10H-acridine-4-carboxamide.

Molecular Properties

Compound Name5-amino-N-[4-[4-[2-(3,4-dimethoxyphenyl)ethylamino]butyl]phenyl]-9-oxo-10H-acridine-4-carboxamide
PubChem CID19974511
Molecular FormulaC34H36N4O4
Molecular Weight564.69 g/mol
Exact Mass564.27
IUPAC Name5-amino-N-[4-[4-[2-(3,4-dimethoxyphenyl)ethylamino]butyl]phenyl]-9-oxo-10H-acridine-4-carboxamide
SMILESCOc1ccc(CCNCCCCc2ccc(NC(=O)c3cccc4c(=O)c5cccc(N)c5[nH]c34)cc2)cc1OC
InChIInChI=1S/C34H36N4O4/c1-41-29-17-14-23(21-30(29)42-2)18-20-36-19-4-3-7-22-12-15-24(16-13-22)37-34(40)27-10-5-8-25-31(27)38-32-26(33(25)39)9-6-11-28(32)35/h5-6,8-17,21,36H,3-4,7,18-20,35H2,1-2H3,(H,37,40)(H,38,39)
InChIKeyMRYJDJJZRZVAKM-UHFFFAOYSA-N
XLogP5.69
TPSA118.47 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.69
LogP ≤ 55.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

N-[4-[4-[2-(3,4-dimethoxyphenyl)ethylamino]but-2-enyl]phenyl]-9-oxo-10H-acridine-4-carboxamide
CID 67692252
N-[4-[3-[2-(4-methoxyphenyl)ethylamino]propyl]phenyl]-9-oxo-10H-acridine-4-carboxamide
CID 19974646
N-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethyl]phenyl]-5-methoxy-9-oxo-10H-acridine-4-carboxamide
CID 10392830
N-[4-[4-[(3,4-dimethoxyphenyl)methyl-methylamino]butyl]phenyl]-9-oxo-10H-acridine-4-carboxamide;oxalic acid
CID 162331024
N-[4-[3-[2-(3,4-dimethoxyphenyl)ethylamino]propoxy]-2-methylphenyl]-9-oxo-10H-acridine-4-carboxamide
CID 67692141
N-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propoxy]phenyl]-5-fluoro-9-oxo-10H-acridine-4-carboxamide
CID 44523246
N-[4-(5-formamidopentyl)phenyl]-2-methoxybenzamide
CID 177185555
N-[4,5-dimethoxy-2-[[4-[2-(2-phenylethylamino)ethyl]phenyl]carbamoyl]phenyl]-4-oxochromene-2-carboxamide
CID 163249168
N-[4-[3-[1-(3,4-dimethoxyphenyl)propan-2-ylamino]propyl]phenyl]-9-oxothioxanthene-4-carboxamide
CID 22917135
N-[4-[5-[(3,4-dimethoxyphenyl)methyl-methylamino]pentyl]phenyl]-2-(5-fluoro-9-oxo-10H-acridin-4-yl)acetamide
CID 139770051
N-(4-butylphenyl)-2,4,5-trimethoxybenzamide
CID 9442098
N-[2-(4-aminophenyl)ethyl]-N'-[2-(3,4-dimethoxyphenyl)ethyl]hexane-1,6-diamine;trihydrochloride
CID 70044329

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[4-[4-[2-(3,4-dimethoxyphenyl)ethylamino]butyl]phenyl]-9-oxo-10H-acridine-4-carboxamide?
The IUPAC name of 5-amino-N-[4-[4-[2-(3,4-dimethoxyphenyl)ethylamino]butyl]phenyl]-9-oxo-10H-acridine-4-carboxamide (CID 19974511) is 5-amino-N-[4-[4-[2-(3,4-dimethoxyphenyl)ethylamino]butyl]phenyl]-9-oxo-10H-acridine-4-carboxamide.
What is the SMILES notation for 5-amino-N-[4-[4-[2-(3,4-dimethoxyphenyl)ethylamino]butyl]phenyl]-9-oxo-10H-acridine-4-carboxamide?
The canonical SMILES for 5-amino-N-[4-[4-[2-(3,4-dimethoxyphenyl)ethylamino]butyl]phenyl]-9-oxo-10H-acridine-4-carboxamide is COc1ccc(CCNCCCCc2ccc(NC(=O)c3cccc4c(=O)c5cccc(N)c5[nH]c34)cc2)cc1OC.
What is the InChIKey of 5-amino-N-[4-[4-[2-(3,4-dimethoxyphenyl)ethylamino]butyl]phenyl]-9-oxo-10H-acridine-4-carboxamide?
The InChIKey is MRYJDJJZRZVAKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N4O4/c1-41-29-17-14-23(21-30(29)42-2)18-20-36-19-4-3-7-22-12-15-24(16-13-22)37-34(40)27-10-5-8-25-31(27)38-32-26(33(25)39)9-6-11-28(32)35/h5-6,8-17,21,36H,3-4,7,18-20,35H2,1-2H3,(H,37,40)(H,38,39).
What are the key properties of 5-amino-N-[4-[4-[2-(3,4-dimethoxyphenyl)ethylamino]butyl]phenyl]-9-oxo-10H-acridine-4-carboxamide?
5-amino-N-[4-[4-[2-(3,4-dimethoxyphenyl)ethylamino]butyl]phenyl]-9-oxo-10H-acridine-4-carboxamide has a molecular weight of 564.69 g/mol, XLogP of 5.69, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[4-[4-[2-(3,4-dimethoxyphenyl)ethylamino]butyl]phenyl]-9-oxo-10H-acridine-4-carboxamide is sourced from PubChem (CID 19974511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).