N-[4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethoxy]phenyl]acridine-4-carboxamide

C33H33N3O4 — CID 10098648

IUPACN-[4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethoxy]phenyl]acridine-4-carboxamide
SMILESCOc1ccc(CCN(C)CCOc2ccc(NC(=O)c3cccc4cc5ccccc5nc34)cc2)cc1OC
InChIInChI=1S/C33H33N3O4/c1-36(18-17-23-11-16-30(38-2)31(21-23)39-3)19-20-40-27-14-12-26(13-15-27)34-33(37)28-9-6-8-25-22-24-7-4-5-10-29(24)35-32(25)28/h4-16,21-22H,17-20H2,1-3H3,(H,34,37)
InChIKeyVGKBCXJCSDMYPT-UHFFFAOYSA-N
MW535.64 g/mol
LogP6.21
Rot. Bonds11

About N-[4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethoxy]phenyl]acridine-4-carboxamide

N-[4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethoxy]phenyl]acridine-4-carboxamide (PubChem CID 10098648) has the molecular formula C33H33N3O4 and a molecular weight of 535.64 g/mol. Its IUPAC name is N-[4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethoxy]phenyl]acridine-4-carboxamide.

Molecular Properties

Compound NameN-[4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethoxy]phenyl]acridine-4-carboxamide
PubChem CID10098648
Molecular FormulaC33H33N3O4
Molecular Weight535.64 g/mol
Exact Mass535.25
IUPAC NameN-[4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethoxy]phenyl]acridine-4-carboxamide
SMILESCOc1ccc(CCN(C)CCOc2ccc(NC(=O)c3cccc4cc5ccccc5nc34)cc2)cc1OC
InChIInChI=1S/C33H33N3O4/c1-36(18-17-23-11-16-30(38-2)31(21-23)39-3)19-20-40-27-14-12-26(13-15-27)34-33(37)28-9-6-8-25-22-24-7-4-5-10-29(24)35-32(25)28/h4-16,21-22H,17-20H2,1-3H3,(H,34,37)
InChIKeyVGKBCXJCSDMYPT-UHFFFAOYSA-N
XLogP6.21
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.64
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethoxy]phenyl]acridine-4-carboxamide?
The IUPAC name of N-[4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethoxy]phenyl]acridine-4-carboxamide (CID 10098648) is N-[4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethoxy]phenyl]acridine-4-carboxamide.
What is the SMILES notation for N-[4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethoxy]phenyl]acridine-4-carboxamide?
The canonical SMILES for N-[4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethoxy]phenyl]acridine-4-carboxamide is COc1ccc(CCN(C)CCOc2ccc(NC(=O)c3cccc4cc5ccccc5nc34)cc2)cc1OC.
What is the InChIKey of N-[4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethoxy]phenyl]acridine-4-carboxamide?
The InChIKey is VGKBCXJCSDMYPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N3O4/c1-36(18-17-23-11-16-30(38-2)31(21-23)39-3)19-20-40-27-14-12-26(13-15-27)34-33(37)28-9-6-8-25-22-24-7-4-5-10-29(24)35-32(25)28/h4-16,21-22H,17-20H2,1-3H3,(H,34,37).
What are the key properties of N-[4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethoxy]phenyl]acridine-4-carboxamide?
N-[4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethoxy]phenyl]acridine-4-carboxamide has a molecular weight of 535.64 g/mol, XLogP of 6.21, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethoxy]phenyl]acridine-4-carboxamide is sourced from PubChem (CID 10098648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).