2-[5-bromo-4-[(3-chloro-4-piperidin-1-ylanilino)methyl]-2-methoxyphenoxy]-N-tert-butylacetamide

C25H33BrClN3O3 — CID 66544641

IUPAC2-[5-bromo-4-[(3-chloro-4-piperidin-1-ylanilino)methyl]-2-methoxyphenoxy]-N-tert-butylacetamide
SMILESCOc1cc(CNc2ccc(N3CCCCC3)c(Cl)c2)c(Br)cc1OCC(=O)NC(C)(C)C
InChIInChI=1S/C25H33BrClN3O3/c1-25(2,3)29-24(31)16-33-23-14-19(26)17(12-22(23)32-4)15-28-18-8-9-21(20(27)13-18)30-10-6-5-7-11-30/h8-9,12-14,28H,5-7,10-11,15-16H2,1-4H3,(H,29,31)
InChIKeyDCOADKCZINVNRE-UHFFFAOYSA-N
MW538.91 g/mol
LogP6.01
Rot. Bonds8

About 2-[5-bromo-4-[(3-chloro-4-piperidin-1-ylanilino)methyl]-2-methoxyphenoxy]-N-tert-butylacetamide

2-[5-bromo-4-[(3-chloro-4-piperidin-1-ylanilino)methyl]-2-methoxyphenoxy]-N-tert-butylacetamide (PubChem CID 66544641) has the molecular formula C25H33BrClN3O3 and a molecular weight of 538.91 g/mol. Its IUPAC name is 2-[5-bromo-4-[(3-chloro-4-piperidin-1-ylanilino)methyl]-2-methoxyphenoxy]-N-tert-butylacetamide.

Molecular Properties

Compound Name2-[5-bromo-4-[(3-chloro-4-piperidin-1-ylanilino)methyl]-2-methoxyphenoxy]-N-tert-butylacetamide
PubChem CID66544641
Molecular FormulaC25H33BrClN3O3
Molecular Weight538.91 g/mol
Exact Mass537.14
IUPAC Name2-[5-bromo-4-[(3-chloro-4-piperidin-1-ylanilino)methyl]-2-methoxyphenoxy]-N-tert-butylacetamide
SMILESCOc1cc(CNc2ccc(N3CCCCC3)c(Cl)c2)c(Br)cc1OCC(=O)NC(C)(C)C
InChIInChI=1S/C25H33BrClN3O3/c1-25(2,3)29-24(31)16-33-23-14-19(26)17(12-22(23)32-4)15-28-18-8-9-21(20(27)13-18)30-10-6-5-7-11-30/h8-9,12-14,28H,5-7,10-11,15-16H2,1-4H3,(H,29,31)
InChIKeyDCOADKCZINVNRE-UHFFFAOYSA-N
XLogP6.01
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.91
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-[5-bromo-4-[(3,5-dichloro-4-hydroxyanilino)methyl]-2-methoxyphenoxy]-N-tert-butylacetamide
CID 66544559
N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-chloro-4-piperidin-1-ylaniline
CID 66543276
N-tert-butyl-2-[4-[(3-chloro-4-piperidin-1-ylanilino)methyl]-2-ethoxyphenoxy]acetamide
CID 66525660
2-[4-(anilinomethyl)-5-bromo-2-methoxyphenoxy]-N-tert-butylacetamide
CID 66544717
N-tert-butyl-2-[5-chloro-4-[(3-chloro-4-fluoroanilino)methyl]-2-methoxyphenoxy]acetamide
CID 66539956
N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-chloro-4-piperidin-1-ylaniline
CID 66541050
N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-chloro-4-morpholin-4-ylaniline
CID 66542853
N-tert-butyl-2-[5-chloro-4-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]-2-methoxyphenoxy]acetamide
CID 66539991
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-[(3-chloro-4-methylanilino)methyl]-2-methoxyphenoxy]acetamide
CID 66525764
2-[5-bromo-4-[(3,5-dichloro-4-hydroxyanilino)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66542946
2-[5-bromo-2-methoxy-4-[(2H-tetrazol-5-ylamino)methyl]phenoxy]-N-tert-butylacetamide
CID 66544445

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-4-[(3-chloro-4-piperidin-1-ylanilino)methyl]-2-methoxyphenoxy]-N-tert-butylacetamide?
The IUPAC name of 2-[5-bromo-4-[(3-chloro-4-piperidin-1-ylanilino)methyl]-2-methoxyphenoxy]-N-tert-butylacetamide (CID 66544641) is 2-[5-bromo-4-[(3-chloro-4-piperidin-1-ylanilino)methyl]-2-methoxyphenoxy]-N-tert-butylacetamide.
What is the SMILES notation for 2-[5-bromo-4-[(3-chloro-4-piperidin-1-ylanilino)methyl]-2-methoxyphenoxy]-N-tert-butylacetamide?
The canonical SMILES for 2-[5-bromo-4-[(3-chloro-4-piperidin-1-ylanilino)methyl]-2-methoxyphenoxy]-N-tert-butylacetamide is COc1cc(CNc2ccc(N3CCCCC3)c(Cl)c2)c(Br)cc1OCC(=O)NC(C)(C)C.
What is the InChIKey of 2-[5-bromo-4-[(3-chloro-4-piperidin-1-ylanilino)methyl]-2-methoxyphenoxy]-N-tert-butylacetamide?
The InChIKey is DCOADKCZINVNRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33BrClN3O3/c1-25(2,3)29-24(31)16-33-23-14-19(26)17(12-22(23)32-4)15-28-18-8-9-21(20(27)13-18)30-10-6-5-7-11-30/h8-9,12-14,28H,5-7,10-11,15-16H2,1-4H3,(H,29,31).
What are the key properties of 2-[5-bromo-4-[(3-chloro-4-piperidin-1-ylanilino)methyl]-2-methoxyphenoxy]-N-tert-butylacetamide?
2-[5-bromo-4-[(3-chloro-4-piperidin-1-ylanilino)methyl]-2-methoxyphenoxy]-N-tert-butylacetamide has a molecular weight of 538.91 g/mol, XLogP of 6.01, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-4-[(3-chloro-4-piperidin-1-ylanilino)methyl]-2-methoxyphenoxy]-N-tert-butylacetamide is sourced from PubChem (CID 66544641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).