N-tert-butyl-2-[5-chloro-4-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-2-methoxyphenoxy]acetamide

C24H33ClN2O5 — CID 66529776

IUPACN-tert-butyl-2-[5-chloro-4-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-2-methoxyphenoxy]acetamide
SMILESCOc1ccc(CCNCc2cc(OC)c(OCC(=O)NC(C)(C)C)cc2Cl)cc1OC
InChIInChI=1S/C24H33ClN2O5/c1-24(2,3)27-23(28)15-32-22-13-18(25)17(12-21(22)31-6)14-26-10-9-16-7-8-19(29-4)20(11-16)30-5/h7-8,11-13,26H,9-10,14-15H2,1-6H3,(H,27,28)
InChIKeyJQLKGDFKKFTTIC-UHFFFAOYSA-N
MW464.99 g/mol
LogP3.99
Rot. Bonds11

About N-tert-butyl-2-[5-chloro-4-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-2-methoxyphenoxy]acetamide

N-tert-butyl-2-[5-chloro-4-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-2-methoxyphenoxy]acetamide (PubChem CID 66529776) has the molecular formula C24H33ClN2O5 and a molecular weight of 464.99 g/mol. Its IUPAC name is N-tert-butyl-2-[5-chloro-4-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-2-methoxyphenoxy]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[5-chloro-4-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-2-methoxyphenoxy]acetamide
PubChem CID66529776
Molecular FormulaC24H33ClN2O5
Molecular Weight464.99 g/mol
Exact Mass464.21
IUPAC NameN-tert-butyl-2-[5-chloro-4-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-2-methoxyphenoxy]acetamide
SMILESCOc1ccc(CCNCc2cc(OC)c(OCC(=O)NC(C)(C)C)cc2Cl)cc1OC
InChIInChI=1S/C24H33ClN2O5/c1-24(2,3)27-23(28)15-32-22-13-18(25)17(12-21(22)31-6)14-26-10-9-16-7-8-19(29-4)20(11-16)30-5/h7-8,11-13,26H,9-10,14-15H2,1-6H3,(H,27,28)
InChIKeyJQLKGDFKKFTTIC-UHFFFAOYSA-N
XLogP3.99
TPSA78.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.99
LogP ≤ 53.99
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

N-tert-butyl-2-[5-chloro-2-methoxy-4-[(3-methylbutylamino)methyl]phenoxy]acetamide
CID 66529803
N-tert-butyl-2-[4-[[2-(4-chlorophenyl)ethylamino]methyl]-2-methoxyphenoxy]acetamide;hydrochloride
CID 17208545
N-tert-butyl-2-[5-chloro-2-methoxy-4-[(octylamino)methyl]phenoxy]acetamide
CID 66529702
N-tert-butyl-2-[4-[(tert-butylamino)methyl]-5-chloro-2-methoxyphenoxy]acetamide
CID 66529720
N-tert-butyl-2-[4-(butylaminomethyl)-5-chloro-2-ethoxyphenoxy]acetamide
CID 66531408
N-[[2-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine
CID 66529468
2-[5-chloro-4-[[2-(4-chlorophenyl)ethylamino]methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66530394
N-tert-butyl-2-[5-chloro-4-[[2-(dimethylamino)ethylamino]methyl]-2-ethoxyphenoxy]acetamide
CID 66537655
N-tert-butyl-2-[4-chloro-2-[[2-(4-fluorophenyl)ethylamino]methyl]phenoxy]acetamide
CID 17054171
N-tert-butyl-2-[5-chloro-4-[(3-chloro-4-fluoroanilino)methyl]-2-methoxyphenoxy]acetamide
CID 66539956
N-tert-butyl-2-[4-[(3-chloro-4-methylanilino)methyl]-2-methoxyphenoxy]acetamide
CID 66525764
2-[4-bromo-2-[[2-(4-methoxyphenyl)ethylamino]methyl]phenoxy]-N-tert-butylacetamide
CID 17053929

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[5-chloro-4-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-2-methoxyphenoxy]acetamide?
The IUPAC name of N-tert-butyl-2-[5-chloro-4-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-2-methoxyphenoxy]acetamide (CID 66529776) is N-tert-butyl-2-[5-chloro-4-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-2-methoxyphenoxy]acetamide.
What is the SMILES notation for N-tert-butyl-2-[5-chloro-4-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-2-methoxyphenoxy]acetamide?
The canonical SMILES for N-tert-butyl-2-[5-chloro-4-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-2-methoxyphenoxy]acetamide is COc1ccc(CCNCc2cc(OC)c(OCC(=O)NC(C)(C)C)cc2Cl)cc1OC.
What is the InChIKey of N-tert-butyl-2-[5-chloro-4-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-2-methoxyphenoxy]acetamide?
The InChIKey is JQLKGDFKKFTTIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33ClN2O5/c1-24(2,3)27-23(28)15-32-22-13-18(25)17(12-21(22)31-6)14-26-10-9-16-7-8-19(29-4)20(11-16)30-5/h7-8,11-13,26H,9-10,14-15H2,1-6H3,(H,27,28).
What are the key properties of N-tert-butyl-2-[5-chloro-4-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-2-methoxyphenoxy]acetamide?
N-tert-butyl-2-[5-chloro-4-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-2-methoxyphenoxy]acetamide has a molecular weight of 464.99 g/mol, XLogP of 3.99, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[5-chloro-4-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-2-methoxyphenoxy]acetamide is sourced from PubChem (CID 66529776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).