N-tert-butyl-2-[5-chloro-4-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]-2-methoxyphenoxy]acetamide

C22H27ClN2O5 — CID 66539991

IUPACN-tert-butyl-2-[5-chloro-4-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]-2-methoxyphenoxy]acetamide
SMILESCOc1cc(CNc2ccc3c(c2)OCCO3)c(Cl)cc1OCC(=O)NC(C)(C)C
InChIInChI=1S/C22H27ClN2O5/c1-22(2,3)25-21(26)13-30-20-11-16(23)14(9-18(20)27-4)12-24-15-5-6-17-19(10-15)29-8-7-28-17/h5-6,9-11,24H,7-8,12-13H2,1-4H3,(H,25,26)
InChIKeyFPKFKSLCOKWHOK-UHFFFAOYSA-N
MW434.92 g/mol
LogP4.03
Rot. Bonds7

About N-tert-butyl-2-[5-chloro-4-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]-2-methoxyphenoxy]acetamide

N-tert-butyl-2-[5-chloro-4-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]-2-methoxyphenoxy]acetamide (PubChem CID 66539991) has the molecular formula C22H27ClN2O5 and a molecular weight of 434.92 g/mol. Its IUPAC name is N-tert-butyl-2-[5-chloro-4-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]-2-methoxyphenoxy]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[5-chloro-4-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]-2-methoxyphenoxy]acetamide
PubChem CID66539991
Molecular FormulaC22H27ClN2O5
Molecular Weight434.92 g/mol
Exact Mass434.16
IUPAC NameN-tert-butyl-2-[5-chloro-4-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]-2-methoxyphenoxy]acetamide
SMILESCOc1cc(CNc2ccc3c(c2)OCCO3)c(Cl)cc1OCC(=O)NC(C)(C)C
InChIInChI=1S/C22H27ClN2O5/c1-22(2,3)25-21(26)13-30-20-11-16(23)14(9-18(20)27-4)12-24-15-5-6-17-19(10-15)29-8-7-28-17/h5-6,9-11,24H,7-8,12-13H2,1-4H3,(H,25,26)
InChIKeyFPKFKSLCOKWHOK-UHFFFAOYSA-N
XLogP4.03
TPSA78.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.92
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

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-tert-butyl-2-[4-[(tert-butylamino)methyl]-5-chloro-2-methoxyphenoxy]acetamide
CID 66529720
N-[[2-chloro-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 66540195
N-tert-butyl-2-[5-chloro-2-methoxy-4-[(3-methylbutylamino)methyl]phenoxy]acetamide
CID 66529803
4-[[4-[2-(tert-butylamino)-2-oxoethoxy]-2-chloro-5-ethoxyphenyl]methylamino]-2-chlorobenzoic acid
CID 66540843
N-[(2-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-1,3-benzodioxol-5-amine
CID 66539811
2-[5-bromo-4-[(3-chloro-4-piperidin-1-ylanilino)methyl]-2-methoxyphenoxy]-N-tert-butylacetamide
CID 66544641
2-[4-[(1,3-benzodioxol-5-ylamino)methyl]phenoxy]-N-tert-butylacetamide
CID 66525587
3-[[4-[2-(tert-butylamino)-2-oxoethoxy]-2-chloro-5-methoxyphenyl]methylamino]-2-methylbenzoic acid
CID 66539892
2-[5-bromo-4-[(3,5-dichloro-4-hydroxyanilino)methyl]-2-methoxyphenoxy]-N-tert-butylacetamide
CID 66544559
N-tert-butyl-2-[5-chloro-4-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-2-methoxyphenoxy]acetamide
CID 66529776

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[5-chloro-4-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]-2-methoxyphenoxy]acetamide?
The IUPAC name of N-tert-butyl-2-[5-chloro-4-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]-2-methoxyphenoxy]acetamide (CID 66539991) is N-tert-butyl-2-[5-chloro-4-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]-2-methoxyphenoxy]acetamide.
What is the SMILES notation for N-tert-butyl-2-[5-chloro-4-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]-2-methoxyphenoxy]acetamide?
The canonical SMILES for N-tert-butyl-2-[5-chloro-4-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]-2-methoxyphenoxy]acetamide is COc1cc(CNc2ccc3c(c2)OCCO3)c(Cl)cc1OCC(=O)NC(C)(C)C.
What is the InChIKey of N-tert-butyl-2-[5-chloro-4-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]-2-methoxyphenoxy]acetamide?
The InChIKey is FPKFKSLCOKWHOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O5/c1-22(2,3)25-21(26)13-30-20-11-16(23)14(9-18(20)27-4)12-24-15-5-6-17-19(10-15)29-8-7-28-17/h5-6,9-11,24H,7-8,12-13H2,1-4H3,(H,25,26).
What are the key properties of N-tert-butyl-2-[5-chloro-4-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]-2-methoxyphenoxy]acetamide?
N-tert-butyl-2-[5-chloro-4-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]-2-methoxyphenoxy]acetamide has a molecular weight of 434.92 g/mol, XLogP of 4.03, 7 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-dihydro-1,4-benzodioxin-6-ylamino)methyl]-2-methoxyphenoxy]acetamide is sourced from PubChem (CID 66539991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).