2-[[4-[(4-tert-butylphenyl)methoxy]-3-ethoxyphenyl]methyl-methylamino]-N-(4-chlorophenyl)acetamide

C29H35ClN2O3 — CID 167903473

IUPAC2-[[4-[(4-tert-butylphenyl)methoxy]-3-ethoxyphenyl]methyl-methylamino]-N-(4-chlorophenyl)acetamide
SMILESCCOc1cc(CN(C)CC(=O)Nc2ccc(Cl)cc2)ccc1OCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C29H35ClN2O3/c1-6-34-27-17-22(18-32(5)19-28(33)31-25-14-12-24(30)13-15-25)9-16-26(27)35-20-21-7-10-23(11-8-21)29(2,3)4/h7-17H,6,18-20H2,1-5H3,(H,31,33)
InChIKeyVJNGTZNGUWACFY-UHFFFAOYSA-N
MW495.06 g/mol
LogP6.69
Rot. Bonds10

About 2-[[4-[(4-tert-butylphenyl)methoxy]-3-ethoxyphenyl]methyl-methylamino]-N-(4-chlorophenyl)acetamide

2-[[4-[(4-tert-butylphenyl)methoxy]-3-ethoxyphenyl]methyl-methylamino]-N-(4-chlorophenyl)acetamide (PubChem CID 167903473) has the molecular formula C29H35ClN2O3 and a molecular weight of 495.06 g/mol. Its IUPAC name is 2-[[4-[(4-tert-butylphenyl)methoxy]-3-ethoxyphenyl]methyl-methylamino]-N-(4-chlorophenyl)acetamide.

Molecular Properties

Compound Name2-[[4-[(4-tert-butylphenyl)methoxy]-3-ethoxyphenyl]methyl-methylamino]-N-(4-chlorophenyl)acetamide
PubChem CID167903473
Molecular FormulaC29H35ClN2O3
Molecular Weight495.06 g/mol
Exact Mass494.23
IUPAC Name2-[[4-[(4-tert-butylphenyl)methoxy]-3-ethoxyphenyl]methyl-methylamino]-N-(4-chlorophenyl)acetamide
SMILESCCOc1cc(CN(C)CC(=O)Nc2ccc(Cl)cc2)ccc1OCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C29H35ClN2O3/c1-6-34-27-17-22(18-32(5)19-28(33)31-25-14-12-24(30)13-15-25)9-16-26(27)35-20-21-7-10-23(11-8-21)29(2,3)4/h7-17H,6,18-20H2,1-5H3,(H,31,33)
InChIKeyVJNGTZNGUWACFY-UHFFFAOYSA-N
XLogP6.69
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.06
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 8798546
2-[(4-tert-butylphenyl)methyl-methylamino]-N-(4-phenylmethoxyphenyl)acetamide
CID 2552725
N-(4-fluorophenyl)-2-[(3-methoxy-4-phenylmethoxyphenyl)methyl-methylamino]acetamide
CID 9434497
2-[[2-(4-chloroanilino)-2-oxoethyl]-methylamino]-N-(4-ethoxyphenyl)acetamide
CID 9167171
N-(3,4-diethoxyphenyl)-2-[[2-(3,4-difluoroanilino)-2-oxoethyl]-methylamino]acetamide
CID 2658514
2-[(3,4-dimethoxyphenyl)methyl-methylamino]-N-(4-phenylmethoxyphenyl)acetamide
CID 9058399
2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]-N-(4-ethoxyphenyl)acetamide
CID 9136541
methyl 4-[[2-[(4-chlorophenyl)methyl-methylamino]acetyl]amino]benzoate
CID 9041063
2-[4-[(4-bromoanilino)methyl]-2-ethoxyphenoxy]-N-(4-chlorophenyl)acetamide
CID 4308481
4-(bromomethyl)-1-[(4-chlorophenyl)methoxy]-2-ethoxybenzene
CID 43324667
2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-N-(4-hydroxyphenyl)acetamide
CID 18124502
4-[(4-chlorophenyl)methoxy]-3-ethoxybenzohydrazide
CID 91679833

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(4-tert-butylphenyl)methoxy]-3-ethoxyphenyl]methyl-methylamino]-N-(4-chlorophenyl)acetamide?
The IUPAC name of 2-[[4-[(4-tert-butylphenyl)methoxy]-3-ethoxyphenyl]methyl-methylamino]-N-(4-chlorophenyl)acetamide (CID 167903473) is 2-[[4-[(4-tert-butylphenyl)methoxy]-3-ethoxyphenyl]methyl-methylamino]-N-(4-chlorophenyl)acetamide.
What is the SMILES notation for 2-[[4-[(4-tert-butylphenyl)methoxy]-3-ethoxyphenyl]methyl-methylamino]-N-(4-chlorophenyl)acetamide?
The canonical SMILES for 2-[[4-[(4-tert-butylphenyl)methoxy]-3-ethoxyphenyl]methyl-methylamino]-N-(4-chlorophenyl)acetamide is CCOc1cc(CN(C)CC(=O)Nc2ccc(Cl)cc2)ccc1OCc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 2-[[4-[(4-tert-butylphenyl)methoxy]-3-ethoxyphenyl]methyl-methylamino]-N-(4-chlorophenyl)acetamide?
The InChIKey is VJNGTZNGUWACFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClN2O3/c1-6-34-27-17-22(18-32(5)19-28(33)31-25-14-12-24(30)13-15-25)9-16-26(27)35-20-21-7-10-23(11-8-21)29(2,3)4/h7-17H,6,18-20H2,1-5H3,(H,31,33).
What are the key properties of 2-[[4-[(4-tert-butylphenyl)methoxy]-3-ethoxyphenyl]methyl-methylamino]-N-(4-chlorophenyl)acetamide?
2-[[4-[(4-tert-butylphenyl)methoxy]-3-ethoxyphenyl]methyl-methylamino]-N-(4-chlorophenyl)acetamide has a molecular weight of 495.06 g/mol, XLogP of 6.69, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(4-tert-butylphenyl)methoxy]-3-ethoxyphenyl]methyl-methylamino]-N-(4-chlorophenyl)acetamide is sourced from PubChem (CID 167903473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).