2-[2-bromo-4-[[4-(dimethylamino)anilino]methyl]-6-ethoxyphenoxy]-N-tert-butylacetamide

C23H32BrN3O3 — CID 1017323

IUPAC2-[2-bromo-4-[[4-(dimethylamino)anilino]methyl]-6-ethoxyphenoxy]-N-tert-butylacetamide
SMILESCCOc1cc(CNc2ccc(N(C)C)cc2)cc(Br)c1OCC(=O)NC(C)(C)C
InChIInChI=1S/C23H32BrN3O3/c1-7-29-20-13-16(14-25-17-8-10-18(11-9-17)27(5)6)12-19(24)22(20)30-15-21(28)26-23(2,3)4/h8-13,25H,7,14-15H2,1-6H3,(H,26,28)
InChIKeyVIQYXKVZEXPLFE-UHFFFAOYSA-N
MW478.43 g/mol
LogP4.82
Rot. Bonds9

About 2-[2-bromo-4-[[4-(dimethylamino)anilino]methyl]-6-ethoxyphenoxy]-N-tert-butylacetamide

2-[2-bromo-4-[[4-(dimethylamino)anilino]methyl]-6-ethoxyphenoxy]-N-tert-butylacetamide (PubChem CID 1017323) has the molecular formula C23H32BrN3O3 and a molecular weight of 478.43 g/mol. Its IUPAC name is 2-[2-bromo-4-[[4-(dimethylamino)anilino]methyl]-6-ethoxyphenoxy]-N-tert-butylacetamide.

Molecular Properties

Compound Name2-[2-bromo-4-[[4-(dimethylamino)anilino]methyl]-6-ethoxyphenoxy]-N-tert-butylacetamide
PubChem CID1017323
Molecular FormulaC23H32BrN3O3
Molecular Weight478.43 g/mol
Exact Mass477.16
IUPAC Name2-[2-bromo-4-[[4-(dimethylamino)anilino]methyl]-6-ethoxyphenoxy]-N-tert-butylacetamide
SMILESCCOc1cc(CNc2ccc(N(C)C)cc2)cc(Br)c1OCC(=O)NC(C)(C)C
InChIInChI=1S/C23H32BrN3O3/c1-7-29-20-13-16(14-25-17-8-10-18(11-9-17)27(5)6)12-19(24)22(20)30-15-21(28)26-23(2,3)4/h8-13,25H,7,14-15H2,1-6H3,(H,26,28)
InChIKeyVIQYXKVZEXPLFE-UHFFFAOYSA-N
XLogP4.82
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.43
LogP ≤ 54.82
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

3-bromo-5-ethoxy-4-methoxy-N-(4-morpholin-4-ylphenyl)benzamide
CID 2464308
2-[5-bromo-2-methoxy-4-({[3-(4-morpholinyl)propyl]amino}methyl)phenoxy]-N-(2-methylphenyl)acetamide
CID 2962608
(3-Bromo-4-ethoxy-5-methoxybenzyl)[4-(4-morpholinyl)phenyl]amine
CID 979593
N-[(3-bromo-4,5-diethoxyphenyl)methyl]-4-(4-morpholinyl)aniline
CID 979600
4-(4-acetyl-1-piperazinyl)-N-(3-bromo-4-ethoxy-5-methoxybenzyl)aniline
CID 979647
N-[4-(4-acetyl-1-piperazinyl)phenyl]-N-(3-bromo-5-ethoxy-4-methoxybenzyl)amine
CID 979651
2-[4-(anilinomethyl)-2-bromo-6-ethoxyphenoxy]-N-(tert-butyl)acetamide
CID 1017320
2-{2-bromo-6-ethoxy-4-[(4-methoxyanilino)methyl]phenoxy}-N-(tert-butyl)acetamide
CID 1017322
2-(2-bromo-6-methoxy-4-{[(2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)amino]methyl}phenoxy)-N-(tert-butyl)acetamide
CID 1017339
3-({3-Bromo-4-[2-(tert-butylamino)-2-oxoethoxy]-5-methoxybenzyl}amino)benzoic acid
CID 1017344
N-tert-butyl-2-[2-methoxy-4-[(4-morpholin-4-ylanilino)methyl]phenoxy]acetamide
CID 1017356
N-(tert-butyl)-2-(2-methoxy-4-{[4-(1-piperidinyl)anilino]methyl}phenoxy)acetamide
CID 1017359

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4-[[4-(dimethylamino)anilino]methyl]-6-ethoxyphenoxy]-N-tert-butylacetamide?
The IUPAC name of 2-[2-bromo-4-[[4-(dimethylamino)anilino]methyl]-6-ethoxyphenoxy]-N-tert-butylacetamide (CID 1017323) is 2-[2-bromo-4-[[4-(dimethylamino)anilino]methyl]-6-ethoxyphenoxy]-N-tert-butylacetamide.
What is the SMILES notation for 2-[2-bromo-4-[[4-(dimethylamino)anilino]methyl]-6-ethoxyphenoxy]-N-tert-butylacetamide?
The canonical SMILES for 2-[2-bromo-4-[[4-(dimethylamino)anilino]methyl]-6-ethoxyphenoxy]-N-tert-butylacetamide is CCOc1cc(CNc2ccc(N(C)C)cc2)cc(Br)c1OCC(=O)NC(C)(C)C.
What is the InChIKey of 2-[2-bromo-4-[[4-(dimethylamino)anilino]methyl]-6-ethoxyphenoxy]-N-tert-butylacetamide?
The InChIKey is VIQYXKVZEXPLFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32BrN3O3/c1-7-29-20-13-16(14-25-17-8-10-18(11-9-17)27(5)6)12-19(24)22(20)30-15-21(28)26-23(2,3)4/h8-13,25H,7,14-15H2,1-6H3,(H,26,28).
What are the key properties of 2-[2-bromo-4-[[4-(dimethylamino)anilino]methyl]-6-ethoxyphenoxy]-N-tert-butylacetamide?
2-[2-bromo-4-[[4-(dimethylamino)anilino]methyl]-6-ethoxyphenoxy]-N-tert-butylacetamide has a molecular weight of 478.43 g/mol, XLogP of 4.82, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-4-[[4-(dimethylamino)anilino]methyl]-6-ethoxyphenoxy]-N-tert-butylacetamide is sourced from PubChem (CID 1017323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).