N-[[4-(dimethylamino)phenyl]methyl]-2-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]acetamide

C24H33N3O2 — CID 41083446

IUPACN-[[4-(dimethylamino)phenyl]methyl]-2-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]acetamide
SMILESCOc1ccc([C@H]2CCCCCN2CC(=O)NCc2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C24H33N3O2/c1-26(2)21-12-8-19(9-13-21)17-25-24(28)18-27-16-6-4-5-7-23(27)20-10-14-22(29-3)15-11-20/h8-15,23H,4-7,16-18H2,1-3H3,(H,25,28)/t23-/m1/s1
InChIKeyOIJGLIJTJIWHRP-HSZRJFAPSA-N
MW395.55 g/mol
LogP3.99
Rot. Bonds7

About N-[[4-(dimethylamino)phenyl]methyl]-2-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]acetamide

N-[[4-(dimethylamino)phenyl]methyl]-2-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]acetamide (PubChem CID 41083446) has the molecular formula C24H33N3O2 and a molecular weight of 395.55 g/mol. Its IUPAC name is N-[[4-(dimethylamino)phenyl]methyl]-2-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]acetamide.

Molecular Properties

Compound NameN-[[4-(dimethylamino)phenyl]methyl]-2-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]acetamide
PubChem CID41083446
Molecular FormulaC24H33N3O2
Molecular Weight395.55 g/mol
Exact Mass395.26
IUPAC NameN-[[4-(dimethylamino)phenyl]methyl]-2-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]acetamide
SMILESCOc1ccc([C@H]2CCCCCN2CC(=O)NCc2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C24H33N3O2/c1-26(2)21-12-8-19(9-13-21)17-25-24(28)18-27-16-6-4-5-7-23(27)20-10-14-22(29-3)15-11-20/h8-15,23H,4-7,16-18H2,1-3H3,(H,25,28)/t23-/m1/s1
InChIKeyOIJGLIJTJIWHRP-HSZRJFAPSA-N
XLogP3.99
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.55
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-[(4-fluorophenyl)methyl]-2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]acetamide
CID 17402111
N-(1,3-benzodioxol-5-ylmethyl)-2-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]acetamide
CID 40810312
N-[(4-methoxyphenyl)methyl]-2-[(2R)-2-methylpiperidin-1-yl]acetamide
CID 8583381
N-[[4-(dimethylamino)phenyl]methyl]-2-(2-thiophen-3-ylpyrrolidin-1-yl)acetamide
CID 60509890
2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-N-propylacetamide
CID 47117656
2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 8853855
2-[2-(4-methoxyphenyl)azepan-1-yl]-N-pentan-3-ylacetamide
CID 18094941
N-[(4-methoxyphenyl)methyl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]acetamide
CID 9446683
2-[2-(4-methoxyphenyl)azepan-1-yl]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
CID 60505377
2-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 98430569
N-[[4-(dimethylamino)phenyl]methyl]-2-[(4-methoxyphenyl)methylsulfanyl]acetamide
CID 53278903
N-(2-methoxy-5-methylphenyl)-2-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]acetamide
CID 25470768

Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-2-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]acetamide?
The IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-2-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]acetamide (CID 41083446) is N-[[4-(dimethylamino)phenyl]methyl]-2-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]acetamide.
What is the SMILES notation for N-[[4-(dimethylamino)phenyl]methyl]-2-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]acetamide?
The canonical SMILES for N-[[4-(dimethylamino)phenyl]methyl]-2-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]acetamide is COc1ccc([C@H]2CCCCCN2CC(=O)NCc2ccc(N(C)C)cc2)cc1.
What is the InChIKey of N-[[4-(dimethylamino)phenyl]methyl]-2-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]acetamide?
The InChIKey is OIJGLIJTJIWHRP-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H33N3O2/c1-26(2)21-12-8-19(9-13-21)17-25-24(28)18-27-16-6-4-5-7-23(27)20-10-14-22(29-3)15-11-20/h8-15,23H,4-7,16-18H2,1-3H3,(H,25,28)/t23-/m1/s1.
What are the key properties of N-[[4-(dimethylamino)phenyl]methyl]-2-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]acetamide?
N-[[4-(dimethylamino)phenyl]methyl]-2-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]acetamide has a molecular weight of 395.55 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(dimethylamino)phenyl]methyl]-2-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]acetamide is sourced from PubChem (CID 41083446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).