N-tert-butyl-2-[5-chloro-2-methoxy-4-[(octylamino)methyl]phenoxy]acetamide

C22H37ClN2O3 — CID 66529702

IUPACN-tert-butyl-2-[5-chloro-2-methoxy-4-[(octylamino)methyl]phenoxy]acetamide
SMILESCCCCCCCCNCc1cc(OC)c(OCC(=O)NC(C)(C)C)cc1Cl
InChIInChI=1S/C22H37ClN2O3/c1-6-7-8-9-10-11-12-24-15-17-13-19(27-5)20(14-18(17)23)28-16-21(26)25-22(2,3)4/h13-14,24H,6-12,15-16H2,1-5H3,(H,25,26)
InChIKeyDRJYUOZULAYRFA-UHFFFAOYSA-N
MW413.00 g/mol
LogP5.09
Rot. Bonds13

About N-tert-butyl-2-[5-chloro-2-methoxy-4-[(octylamino)methyl]phenoxy]acetamide

N-tert-butyl-2-[5-chloro-2-methoxy-4-[(octylamino)methyl]phenoxy]acetamide (PubChem CID 66529702) has the molecular formula C22H37ClN2O3 and a molecular weight of 413.00 g/mol. Its IUPAC name is N-tert-butyl-2-[5-chloro-2-methoxy-4-[(octylamino)methyl]phenoxy]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[5-chloro-2-methoxy-4-[(octylamino)methyl]phenoxy]acetamide
PubChem CID66529702
Molecular FormulaC22H37ClN2O3
Molecular Weight413.00 g/mol
Exact Mass412.25
IUPAC NameN-tert-butyl-2-[5-chloro-2-methoxy-4-[(octylamino)methyl]phenoxy]acetamide
SMILESCCCCCCCCNCc1cc(OC)c(OCC(=O)NC(C)(C)C)cc1Cl
InChIInChI=1S/C22H37ClN2O3/c1-6-7-8-9-10-11-12-24-15-17-13-19(27-5)20(14-18(17)23)28-16-21(26)25-22(2,3)4/h13-14,24H,6-12,15-16H2,1-5H3,(H,25,26)
InChIKeyDRJYUOZULAYRFA-UHFFFAOYSA-N
XLogP5.09
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.00
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-tert-butyl-2-[4-(butylaminomethyl)-5-chloro-2-ethoxyphenoxy]acetamide
CID 66531408
N-tert-butyl-2-[5-chloro-2-methoxy-4-[(3-methylbutylamino)methyl]phenoxy]acetamide
CID 66529803
N-tert-butyl-2-[4-[(tert-butylamino)methyl]-5-chloro-2-methoxyphenoxy]acetamide
CID 66529720
2-[5-bromo-4-(butylaminomethyl)-2-methoxyphenoxy]-N-tert-butylacetamide
CID 66534557
N-tert-butyl-2-[5-chloro-4-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-2-methoxyphenoxy]acetamide
CID 66529776
N-tert-butyl-2-[5-chloro-4-[[2-(dimethylamino)ethylamino]methyl]-2-ethoxyphenoxy]acetamide
CID 66537655
2-[[4-[2-(tert-butylamino)-2-oxoethoxy]-2-chloro-5-ethoxyphenyl]methylamino]acetic acid
CID 66531363
2-[5-bromo-2-methoxy-4-[(3-methoxypropylamino)methyl]phenoxy]-N-tert-butylacetamide
CID 66535097
N-tert-butyl-2-[5-chloro-4-[(3-chloro-4-fluoroanilino)methyl]-2-methoxyphenoxy]acetamide
CID 66539956
N-tert-butyl-2-[5-chloro-2-methoxy-4-[[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]methyl]phenoxy]acetamide
CID 66539936
N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]heptan-1-amine
CID 66529148
N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]octan-1-amine
CID 66529224

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[5-chloro-2-methoxy-4-[(octylamino)methyl]phenoxy]acetamide?
The IUPAC name of N-tert-butyl-2-[5-chloro-2-methoxy-4-[(octylamino)methyl]phenoxy]acetamide (CID 66529702) is N-tert-butyl-2-[5-chloro-2-methoxy-4-[(octylamino)methyl]phenoxy]acetamide.
What is the SMILES notation for N-tert-butyl-2-[5-chloro-2-methoxy-4-[(octylamino)methyl]phenoxy]acetamide?
The canonical SMILES for N-tert-butyl-2-[5-chloro-2-methoxy-4-[(octylamino)methyl]phenoxy]acetamide is CCCCCCCCNCc1cc(OC)c(OCC(=O)NC(C)(C)C)cc1Cl.
What is the InChIKey of N-tert-butyl-2-[5-chloro-2-methoxy-4-[(octylamino)methyl]phenoxy]acetamide?
The InChIKey is DRJYUOZULAYRFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37ClN2O3/c1-6-7-8-9-10-11-12-24-15-17-13-19(27-5)20(14-18(17)23)28-16-21(26)25-22(2,3)4/h13-14,24H,6-12,15-16H2,1-5H3,(H,25,26).
What are the key properties of N-tert-butyl-2-[5-chloro-2-methoxy-4-[(octylamino)methyl]phenoxy]acetamide?
N-tert-butyl-2-[5-chloro-2-methoxy-4-[(octylamino)methyl]phenoxy]acetamide has a molecular weight of 413.00 g/mol, XLogP of 5.09, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[5-chloro-2-methoxy-4-[(octylamino)methyl]phenoxy]acetamide is sourced from PubChem (CID 66529702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).