2-[acetyl(methyl)amino]-N,2-dimethyl-N-[(E)-1-[4-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]ethylideneamino]propanamide

C28H45N3O8 — CID 59256359

IUPAC2-[acetyl(methyl)amino]-N,2-dimethyl-N-[(E)-1-[4-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]ethylideneamino]propanamide
SMILESCC(=O)CCOCCOCCOCCOCCOc1ccc(/C(C)=N/N(C)C(=O)C(C)(C)N(C)C(C)=O)cc1
InChIInChI=1S/C28H45N3O8/c1-22(32)12-13-35-14-15-36-16-17-37-18-19-38-20-21-39-26-10-8-25(9-11-26)23(2)29-31(7)27(34)28(4,5)30(6)24(3)33/h8-11H,12-21H2,1-7H3/b29-23+
InChIKeySYBFJXPRRDGCAO-BYNJWEBRSA-N
MW551.68 g/mol
LogP2.55
Rot. Bonds20

About 2-[acetyl(methyl)amino]-N,2-dimethyl-N-[(E)-1-[4-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]ethylideneamino]propanamide

2-[acetyl(methyl)amino]-N,2-dimethyl-N-[(E)-1-[4-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]ethylideneamino]propanamide (PubChem CID 59256359) has the molecular formula C28H45N3O8 and a molecular weight of 551.68 g/mol. Its IUPAC name is 2-[acetyl(methyl)amino]-N,2-dimethyl-N-[(E)-1-[4-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]ethylideneamino]propanamide.

Molecular Properties

Compound Name2-[acetyl(methyl)amino]-N,2-dimethyl-N-[(E)-1-[4-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]ethylideneamino]propanamide
PubChem CID59256359
Molecular FormulaC28H45N3O8
Molecular Weight551.68 g/mol
Exact Mass551.32
IUPAC Name2-[acetyl(methyl)amino]-N,2-dimethyl-N-[(E)-1-[4-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]ethylideneamino]propanamide
SMILESCC(=O)CCOCCOCCOCCOCCOc1ccc(/C(C)=N/N(C)C(=O)C(C)(C)N(C)C(C)=O)cc1
InChIInChI=1S/C28H45N3O8/c1-22(32)12-13-35-14-15-36-16-17-37-18-19-38-20-21-39-26-10-8-25(9-11-26)23(2)29-31(7)27(34)28(4,5)30(6)24(3)33/h8-11H,12-21H2,1-7H3/b29-23+
InChIKeySYBFJXPRRDGCAO-BYNJWEBRSA-N
XLogP2.55
TPSA116.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.68
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3,3-dimethyl-1-[4-(3-oxobutoxy)phenyl]butan-1-one
CID 59531109
4-[4-[(2-methylpropan-2-yl)oxy]phenoxy]butan-2-one
CID 59531182
tert-butyl N-[4-[2-(4-acetylphenoxy)ethoxy]-2-methylbutan-2-yl]-N-methylcarbamate
CID 118426508
1-[4-[2-[(4-acetylphenoxy)methoxy]ethoxy]phenyl]ethanone
CID 20752101
4-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoic acid
CID 58645066
(NE)-N-[1-[4-(2-ethoxyethoxy)phenyl]ethylidene]hydroxylamine
CID 43457224
methyl 4-(4-oxopentoxy)benzoate
CID 67943009
2-hydroxy-1-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]-2-methylpropan-1-one
CID 22956687
2-[2-[2-[2-[4-[2-[4-[2-[2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 101011934
1-[4-[2-[4-(2,2-dimethylpropanoyl)phenoxy]ethoxy]phenyl]-2,2-dimethylpropan-1-one
CID 143868791
methyl 4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoate
CID 104560522
N-[4-[2-[2-[2-[4-[benzoyl(methyl)amino]phenoxy]ethoxy]ethoxy]ethoxy]phenyl]-N-methylbenzamide
CID 59720906

Frequently Asked Questions

What is the IUPAC name of 2-[acetyl(methyl)amino]-N,2-dimethyl-N-[(E)-1-[4-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]ethylideneamino]propanamide?
The IUPAC name of 2-[acetyl(methyl)amino]-N,2-dimethyl-N-[(E)-1-[4-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]ethylideneamino]propanamide (CID 59256359) is 2-[acetyl(methyl)amino]-N,2-dimethyl-N-[(E)-1-[4-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]ethylideneamino]propanamide.
What is the SMILES notation for 2-[acetyl(methyl)amino]-N,2-dimethyl-N-[(E)-1-[4-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]ethylideneamino]propanamide?
The canonical SMILES for 2-[acetyl(methyl)amino]-N,2-dimethyl-N-[(E)-1-[4-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]ethylideneamino]propanamide is CC(=O)CCOCCOCCOCCOCCOc1ccc(/C(C)=N/N(C)C(=O)C(C)(C)N(C)C(C)=O)cc1.
What is the InChIKey of 2-[acetyl(methyl)amino]-N,2-dimethyl-N-[(E)-1-[4-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]ethylideneamino]propanamide?
The InChIKey is SYBFJXPRRDGCAO-BYNJWEBRSA-N. The full InChI is InChI=1S/C28H45N3O8/c1-22(32)12-13-35-14-15-36-16-17-37-18-19-38-20-21-39-26-10-8-25(9-11-26)23(2)29-31(7)27(34)28(4,5)30(6)24(3)33/h8-11H,12-21H2,1-7H3/b29-23+.
What are the key properties of 2-[acetyl(methyl)amino]-N,2-dimethyl-N-[(E)-1-[4-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]ethylideneamino]propanamide?
2-[acetyl(methyl)amino]-N,2-dimethyl-N-[(E)-1-[4-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]ethylideneamino]propanamide has a molecular weight of 551.68 g/mol, XLogP of 2.55, 20 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[acetyl(methyl)amino]-N,2-dimethyl-N-[(E)-1-[4-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]ethylideneamino]propanamide is sourced from PubChem (CID 59256359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).