N-[4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethoxy]phenyl]-9-oxoxanthene-4-carboxamide

C33H32N2O6 — CID 10099120

IUPACN-[4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethoxy]phenyl]-9-oxoxanthene-4-carboxamide
SMILESCOc1ccc(CCN(C)CCOc2ccc(NC(=O)c3cccc4c(=O)c5ccccc5oc34)cc2)cc1OC
InChIInChI=1S/C33H32N2O6/c1-35(18-17-22-11-16-29(38-2)30(21-22)39-3)19-20-40-24-14-12-23(13-15-24)34-33(37)27-9-6-8-26-31(36)25-7-4-5-10-28(25)41-32(26)27/h4-16,21H,17-20H2,1-3H3,(H,34,37)
InChIKeyCBWZBPIGINMFPR-UHFFFAOYSA-N
MW552.63 g/mol
LogP5.77
Rot. Bonds11

About N-[4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethoxy]phenyl]-9-oxoxanthene-4-carboxamide

N-[4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethoxy]phenyl]-9-oxoxanthene-4-carboxamide (PubChem CID 10099120) has the molecular formula C33H32N2O6 and a molecular weight of 552.63 g/mol. Its IUPAC name is N-[4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethoxy]phenyl]-9-oxoxanthene-4-carboxamide.

Molecular Properties

Compound NameN-[4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethoxy]phenyl]-9-oxoxanthene-4-carboxamide
PubChem CID10099120
Molecular FormulaC33H32N2O6
Molecular Weight552.63 g/mol
Exact Mass552.23
IUPAC NameN-[4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethoxy]phenyl]-9-oxoxanthene-4-carboxamide
SMILESCOc1ccc(CCN(C)CCOc2ccc(NC(=O)c3cccc4c(=O)c5ccccc5oc34)cc2)cc1OC
InChIInChI=1S/C33H32N2O6/c1-35(18-17-22-11-16-29(38-2)30(21-22)39-3)19-20-40-24-14-12-23(13-15-24)34-33(37)27-9-6-8-26-31(36)25-7-4-5-10-28(25)41-32(26)27/h4-16,21H,17-20H2,1-3H3,(H,34,37)
InChIKeyCBWZBPIGINMFPR-UHFFFAOYSA-N
XLogP5.77
TPSA90.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.63
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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]-9-oxoxanthene-4-carboxamide?
The IUPAC name of N-[4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethoxy]phenyl]-9-oxoxanthene-4-carboxamide (CID 10099120) is N-[4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethoxy]phenyl]-9-oxoxanthene-4-carboxamide.
What is the SMILES notation for N-[4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethoxy]phenyl]-9-oxoxanthene-4-carboxamide?
The canonical SMILES for N-[4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethoxy]phenyl]-9-oxoxanthene-4-carboxamide is COc1ccc(CCN(C)CCOc2ccc(NC(=O)c3cccc4c(=O)c5ccccc5oc34)cc2)cc1OC.
What is the InChIKey of N-[4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethoxy]phenyl]-9-oxoxanthene-4-carboxamide?
The InChIKey is CBWZBPIGINMFPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N2O6/c1-35(18-17-22-11-16-29(38-2)30(21-22)39-3)19-20-40-24-14-12-23(13-15-24)34-33(37)27-9-6-8-26-31(36)25-7-4-5-10-28(25)41-32(26)27/h4-16,21H,17-20H2,1-3H3,(H,34,37).
What are the key properties of N-[4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethoxy]phenyl]-9-oxoxanthene-4-carboxamide?
N-[4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethoxy]phenyl]-9-oxoxanthene-4-carboxamide has a molecular weight of 552.63 g/mol, XLogP of 5.77, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethoxy]phenyl]-9-oxoxanthene-4-carboxamide is sourced from PubChem (CID 10099120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).