N-[4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethoxy]phenyl]-9,10-dioxo-4a,9a-dihydroanthracene-1-carboxamide

C34H34N2O6 — CID 15186678

IUPACN-[4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethoxy]phenyl]-9,10-dioxo-4a,9a-dihydroanthracene-1-carboxamide
SMILESCOc1ccc(CCN(C)CCOc2ccc(NC(=O)C3=CC=CC4C(=O)c5ccccc5C(=O)C34)cc2)cc1OC
InChIInChI=1S/C34H34N2O6/c1-36(18-17-22-11-16-29(40-2)30(21-22)41-3)19-20-42-24-14-12-23(13-15-24)35-34(39)28-10-6-9-27-31(28)33(38)26-8-5-4-7-25(26)32(27)37/h4-16,21,27,31H,17-20H2,1-3H3,(H,35,39)
InChIKeyKHYXZBSDNOVTQI-UHFFFAOYSA-N
MW566.65 g/mol
LogP5.00
Rot. Bonds11

About N-[4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethoxy]phenyl]-9,10-dioxo-4a,9a-dihydroanthracene-1-carboxamide

N-[4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethoxy]phenyl]-9,10-dioxo-4a,9a-dihydroanthracene-1-carboxamide (PubChem CID 15186678) has the molecular formula C34H34N2O6 and a molecular weight of 566.65 g/mol. Its IUPAC name is N-[4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethoxy]phenyl]-9,10-dioxo-4a,9a-dihydroanthracene-1-carboxamide.

Molecular Properties

Compound NameN-[4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethoxy]phenyl]-9,10-dioxo-4a,9a-dihydroanthracene-1-carboxamide
PubChem CID15186678
Molecular FormulaC34H34N2O6
Molecular Weight566.65 g/mol
Exact Mass566.24
IUPAC NameN-[4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethoxy]phenyl]-9,10-dioxo-4a,9a-dihydroanthracene-1-carboxamide
SMILESCOc1ccc(CCN(C)CCOc2ccc(NC(=O)C3=CC=CC4C(=O)c5ccccc5C(=O)C34)cc2)cc1OC
InChIInChI=1S/C34H34N2O6/c1-36(18-17-22-11-16-29(40-2)30(21-22)41-3)19-20-42-24-14-12-23(13-15-24)35-34(39)28-10-6-9-27-31(28)33(38)26-8-5-4-7-25(26)32(27)37/h4-16,21,27,31H,17-20H2,1-3H3,(H,35,39)
InChIKeyKHYXZBSDNOVTQI-UHFFFAOYSA-N
XLogP5.00
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.65
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}

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Related Compounds

N-[4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethoxy]phenyl]dibenzo-p-dioxin-1-carboxamide
CID 10098799
N-[4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethoxy]phenyl]-9-oxothioxanthene-4-carboxamide
CID 10008159
2-(3,4-dimethoxyphenyl)-N-methyl-N-[2-(4-nitrophenoxy)ethyl]ethanamine
CID 18789949
2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 8584003
N-[2-(3-bromophenoxy)ethyl]-2-(3,4-dimethoxyphenyl)-N-methylethanamine
CID 55356635
N-(4-butoxyphenyl)-3-(3,4-dimethoxyphenyl)propanamide
CID 19220649
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-(4-pyridin-2-ylsulfonylphenoxy)propan-1-amine;oxalic acid
CID 19759124
N-[4-[2-[2-(3,4-dimethoxyphenyl)ethylamino]ethoxy]phenyl]acetamide;hydrochloride
CID 117068489
N-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propoxy]phenyl]-5-fluoro-9-oxo-10H-acridine-4-carboxamide
CID 44523246
2-[2-(4-chlorophenoxy)ethyl-methylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 4830299
methyl 4-[2-[4-[2-(dimethylamino)ethoxy]phenyl]ethyl]-2-methoxybenzoate
CID 171661674
N-(3,4-dimethoxyphenyl)-4-(2-phenoxyethoxy)benzamide
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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethoxy]phenyl]-9,10-dioxo-4a,9a-dihydroanthracene-1-carboxamide?
The IUPAC name of N-[4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethoxy]phenyl]-9,10-dioxo-4a,9a-dihydroanthracene-1-carboxamide (CID 15186678) is N-[4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethoxy]phenyl]-9,10-dioxo-4a,9a-dihydroanthracene-1-carboxamide.
What is the SMILES notation for N-[4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethoxy]phenyl]-9,10-dioxo-4a,9a-dihydroanthracene-1-carboxamide?
The canonical SMILES for N-[4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethoxy]phenyl]-9,10-dioxo-4a,9a-dihydroanthracene-1-carboxamide is COc1ccc(CCN(C)CCOc2ccc(NC(=O)C3=CC=CC4C(=O)c5ccccc5C(=O)C34)cc2)cc1OC.
What is the InChIKey of N-[4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethoxy]phenyl]-9,10-dioxo-4a,9a-dihydroanthracene-1-carboxamide?
The InChIKey is KHYXZBSDNOVTQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N2O6/c1-36(18-17-22-11-16-29(40-2)30(21-22)41-3)19-20-42-24-14-12-23(13-15-24)35-34(39)28-10-6-9-27-31(28)33(38)26-8-5-4-7-25(26)32(27)37/h4-16,21,27,31H,17-20H2,1-3H3,(H,35,39).
What are the key properties of N-[4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethoxy]phenyl]-9,10-dioxo-4a,9a-dihydroanthracene-1-carboxamide?
N-[4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethoxy]phenyl]-9,10-dioxo-4a,9a-dihydroanthracene-1-carboxamide has a molecular weight of 566.65 g/mol, XLogP of 5.00, 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]-9,10-dioxo-4a,9a-dihydroanthracene-1-carboxamide is sourced from PubChem (CID 15186678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).