3-[ethyl(oxan-4-yl)amino]-5-[4-(2-methoxyethoxy)phenyl]-2-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide

C33H49N3O4 — CID 130276635

IUPAC3-[ethyl(oxan-4-yl)amino]-5-[4-(2-methoxyethoxy)phenyl]-2-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide
SMILESCCN(c1cc(-c2ccc(OCCOC)cc2)cc(C(=O)NC2CC(C)(C)NC(C)(C)C2)c1C)C1CCOCC1
InChIInChI=1S/C33H49N3O4/c1-8-36(27-13-15-39-16-14-27)30-20-25(24-9-11-28(12-10-24)40-18-17-38-7)19-29(23(30)2)31(37)34-26-21-32(3,4)35-33(5,6)22-26/h9-12,19-20,26-27,35H,8,13-18,21-22H2,1-7H3,(H,34,37)
InChIKeyPPNAAKISBJMDRT-UHFFFAOYSA-N
MW551.77 g/mol
LogP5.73
Rot. Bonds10

About 3-[ethyl(oxan-4-yl)amino]-5-[4-(2-methoxyethoxy)phenyl]-2-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide

3-[ethyl(oxan-4-yl)amino]-5-[4-(2-methoxyethoxy)phenyl]-2-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide (PubChem CID 130276635) has the molecular formula C33H49N3O4 and a molecular weight of 551.77 g/mol. Its IUPAC name is 3-[ethyl(oxan-4-yl)amino]-5-[4-(2-methoxyethoxy)phenyl]-2-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide.

Molecular Properties

Compound Name3-[ethyl(oxan-4-yl)amino]-5-[4-(2-methoxyethoxy)phenyl]-2-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide
PubChem CID130276635
Molecular FormulaC33H49N3O4
Molecular Weight551.77 g/mol
Exact Mass551.37
IUPAC Name3-[ethyl(oxan-4-yl)amino]-5-[4-(2-methoxyethoxy)phenyl]-2-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide
SMILESCCN(c1cc(-c2ccc(OCCOC)cc2)cc(C(=O)NC2CC(C)(C)NC(C)(C)C2)c1C)C1CCOCC1
InChIInChI=1S/C33H49N3O4/c1-8-36(27-13-15-39-16-14-27)30-20-25(24-9-11-28(12-10-24)40-18-17-38-7)19-29(23(30)2)31(37)34-26-21-32(3,4)35-33(5,6)22-26/h9-12,19-20,26-27,35H,8,13-18,21-22H2,1-7H3,(H,34,37)
InChIKeyPPNAAKISBJMDRT-UHFFFAOYSA-N
XLogP5.73
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.77
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-5-[4-(2-methoxyethoxy)phenyl]-2-methylbenzoic acid
CID 90238093
3-[(4-aminocyclohexyl)-ethylamino]-5-[4-(2-methoxyethoxy)phenyl]-2-methylbenzoic acid
CID 137497076
methyl 3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(oxiran-2-yl)phenyl]benzoate
CID 145379558
[4-[3-[(2,6-dimethyl-4-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[4-(2-methoxyethoxy)phenyl]-2-methyl-N-propylanilino]cyclohexyl]carbamic acid
CID 90241785
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[4-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]phenyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide
CID 135147306
4-[4-[3-[ethyl(oxan-4-yl)amino]-4-methyl-5-[(2,4,6-trimethyl-1,2-dihydropyridin-3-yl)methylcarbamoyl]phenyl]phenyl]oxane-4-carboxylic acid
CID 155146808
2-[3-[4-[4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenoxy]butoxy]-1,2-oxazol-5-yl]-3-methylbutanoic acid
CID 135147400
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-5-(4-ethylphenyl)-2-methylbenzamide
CID 70904687
3-[ethyl(oxan-4-yl)amino]-5-(4'-fluoro-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-yl)-2-methylbenzoic acid
CID 155152916
(2S)-2-[5-[2-[[4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenyl]methoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid
CID 135147273
3-[ethyl(oxan-4-yl)amino]-5-[6-(methoxymethyl)-3-pyridinyl]-2-methyl-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]benzamide
CID 118413495
benzyl 4-[3-[4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenoxy]propyl]piperazine-1-carboxylate
CID 135167722

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl(oxan-4-yl)amino]-5-[4-(2-methoxyethoxy)phenyl]-2-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide?
The IUPAC name of 3-[ethyl(oxan-4-yl)amino]-5-[4-(2-methoxyethoxy)phenyl]-2-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide (CID 130276635) is 3-[ethyl(oxan-4-yl)amino]-5-[4-(2-methoxyethoxy)phenyl]-2-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide.
What is the SMILES notation for 3-[ethyl(oxan-4-yl)amino]-5-[4-(2-methoxyethoxy)phenyl]-2-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide?
The canonical SMILES for 3-[ethyl(oxan-4-yl)amino]-5-[4-(2-methoxyethoxy)phenyl]-2-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide is CCN(c1cc(-c2ccc(OCCOC)cc2)cc(C(=O)NC2CC(C)(C)NC(C)(C)C2)c1C)C1CCOCC1.
What is the InChIKey of 3-[ethyl(oxan-4-yl)amino]-5-[4-(2-methoxyethoxy)phenyl]-2-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide?
The InChIKey is PPNAAKISBJMDRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H49N3O4/c1-8-36(27-13-15-39-16-14-27)30-20-25(24-9-11-28(12-10-24)40-18-17-38-7)19-29(23(30)2)31(37)34-26-21-32(3,4)35-33(5,6)22-26/h9-12,19-20,26-27,35H,8,13-18,21-22H2,1-7H3,(H,34,37).
What are the key properties of 3-[ethyl(oxan-4-yl)amino]-5-[4-(2-methoxyethoxy)phenyl]-2-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide?
3-[ethyl(oxan-4-yl)amino]-5-[4-(2-methoxyethoxy)phenyl]-2-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide has a molecular weight of 551.77 g/mol, XLogP of 5.73, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl(oxan-4-yl)amino]-5-[4-(2-methoxyethoxy)phenyl]-2-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide is sourced from PubChem (CID 130276635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).