N-[[1-[[4-(dimethylamino)phenyl]methyl]-4-(4-methylphenyl)pyrrolidin-3-yl]methyl]-2-methoxy-N-(2-methylpropyl)acetamide

C28H41N3O2 — CID 42870011

IUPACN-[[1-[[4-(dimethylamino)phenyl]methyl]-4-(4-methylphenyl)pyrrolidin-3-yl]methyl]-2-methoxy-N-(2-methylpropyl)acetamide
SMILESCOCC(=O)N(CC(C)C)CC1CN(Cc2ccc(N(C)C)cc2)CC1c1ccc(C)cc1
InChIInChI=1S/C28H41N3O2/c1-21(2)15-31(28(32)20-33-6)18-25-17-30(16-23-9-13-26(14-10-23)29(4)5)19-27(25)24-11-7-22(3)8-12-24/h7-14,21,25,27H,15-20H2,1-6H3
InChIKeyPKMJSXFPQCJATG-UHFFFAOYSA-N
MW451.66 g/mol
LogP4.41
Rot. Bonds10

About N-[[1-[[4-(dimethylamino)phenyl]methyl]-4-(4-methylphenyl)pyrrolidin-3-yl]methyl]-2-methoxy-N-(2-methylpropyl)acetamide

N-[[1-[[4-(dimethylamino)phenyl]methyl]-4-(4-methylphenyl)pyrrolidin-3-yl]methyl]-2-methoxy-N-(2-methylpropyl)acetamide (PubChem CID 42870011) has the molecular formula C28H41N3O2 and a molecular weight of 451.66 g/mol. Its IUPAC name is N-[[1-[[4-(dimethylamino)phenyl]methyl]-4-(4-methylphenyl)pyrrolidin-3-yl]methyl]-2-methoxy-N-(2-methylpropyl)acetamide.

Molecular Properties

Compound NameN-[[1-[[4-(dimethylamino)phenyl]methyl]-4-(4-methylphenyl)pyrrolidin-3-yl]methyl]-2-methoxy-N-(2-methylpropyl)acetamide
PubChem CID42870011
Molecular FormulaC28H41N3O2
Molecular Weight451.66 g/mol
Exact Mass451.32
IUPAC NameN-[[1-[[4-(dimethylamino)phenyl]methyl]-4-(4-methylphenyl)pyrrolidin-3-yl]methyl]-2-methoxy-N-(2-methylpropyl)acetamide
SMILESCOCC(=O)N(CC(C)C)CC1CN(Cc2ccc(N(C)C)cc2)CC1c1ccc(C)cc1
InChIInChI=1S/C28H41N3O2/c1-21(2)15-31(28(32)20-33-6)18-25-17-30(16-23-9-13-26(14-10-23)29(4)5)19-27(25)24-11-7-22(3)8-12-24/h7-14,21,25,27H,15-20H2,1-6H3
InChIKeyPKMJSXFPQCJATG-UHFFFAOYSA-N
XLogP4.41
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.66
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-[[1-[(2-fluorophenyl)methyl]-4-(4-methylphenyl)pyrrolidin-3-yl]methyl]-2-methoxy-N-(2-methylpropyl)acetamide
CID 42847864
N-[[1-benzyl-4-(3-fluorophenyl)pyrrolidin-3-yl]methyl]-2-methoxy-N-(2-methylpropyl)acetamide
CID 42847917
N-[[1-benzyl-4-(4-methylphenyl)pyrrolidin-3-yl]methyl]-2-methoxy-N-(pyridin-3-ylmethyl)acetamide
CID 42863609
2-methoxy-N-[[4-(2-methylphenyl)-1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)acetamide
CID 42870078
N-[[1-[[4-(dimethylamino)phenyl]methyl]-4-(4-methylphenyl)pyrrolidin-3-yl]methyl]-N-(pyridin-3-ylmethyl)acetamide
CID 42864220
N-[[1-(1,3-benzodioxol-5-ylmethyl)-4-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methoxy-N-(2-methylpropyl)acetamide
CID 42869969
N-(2-methoxyethyl)-N-[[1-[(4-methoxyphenyl)methyl]-4-(4-methylphenyl)pyrrolidin-3-yl]methyl]acetamide
CID 42870024
N-[[(3R,4R)-1-[(3-methoxyphenyl)methyl]-4-phenylpyrrolidin-3-yl]methyl]-4-methyl-N-(2-methylpropyl)benzamide
CID 100897552
N-[[1-[(2-fluorophenyl)methyl]-4-(4-methylphenyl)pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)acetamide
CID 42847863
N-[[(3R,4R)-1-(furan-2-ylmethyl)-4-(4-methylphenyl)pyrrolidin-3-yl]methyl]-2-methyl-N-(2-methylpropyl)propanamide
CID 93000939
N-[[4-(3-fluorophenyl)-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]methyl]-2-methoxy-N-(2-methylpropyl)acetamide
CID 42870055
N-[[1-[(4-chlorophenyl)methyl]-4-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-N-(2-methylpropyl)propanamide
CID 46071718

Frequently Asked Questions

What is the IUPAC name of N-[[1-[[4-(dimethylamino)phenyl]methyl]-4-(4-methylphenyl)pyrrolidin-3-yl]methyl]-2-methoxy-N-(2-methylpropyl)acetamide?
The IUPAC name of N-[[1-[[4-(dimethylamino)phenyl]methyl]-4-(4-methylphenyl)pyrrolidin-3-yl]methyl]-2-methoxy-N-(2-methylpropyl)acetamide (CID 42870011) is N-[[1-[[4-(dimethylamino)phenyl]methyl]-4-(4-methylphenyl)pyrrolidin-3-yl]methyl]-2-methoxy-N-(2-methylpropyl)acetamide.
What is the SMILES notation for N-[[1-[[4-(dimethylamino)phenyl]methyl]-4-(4-methylphenyl)pyrrolidin-3-yl]methyl]-2-methoxy-N-(2-methylpropyl)acetamide?
The canonical SMILES for N-[[1-[[4-(dimethylamino)phenyl]methyl]-4-(4-methylphenyl)pyrrolidin-3-yl]methyl]-2-methoxy-N-(2-methylpropyl)acetamide is COCC(=O)N(CC(C)C)CC1CN(Cc2ccc(N(C)C)cc2)CC1c1ccc(C)cc1.
What is the InChIKey of N-[[1-[[4-(dimethylamino)phenyl]methyl]-4-(4-methylphenyl)pyrrolidin-3-yl]methyl]-2-methoxy-N-(2-methylpropyl)acetamide?
The InChIKey is PKMJSXFPQCJATG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N3O2/c1-21(2)15-31(28(32)20-33-6)18-25-17-30(16-23-9-13-26(14-10-23)29(4)5)19-27(25)24-11-7-22(3)8-12-24/h7-14,21,25,27H,15-20H2,1-6H3.
What are the key properties of N-[[1-[[4-(dimethylamino)phenyl]methyl]-4-(4-methylphenyl)pyrrolidin-3-yl]methyl]-2-methoxy-N-(2-methylpropyl)acetamide?
N-[[1-[[4-(dimethylamino)phenyl]methyl]-4-(4-methylphenyl)pyrrolidin-3-yl]methyl]-2-methoxy-N-(2-methylpropyl)acetamide has a molecular weight of 451.66 g/mol, XLogP of 4.41, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[[4-(dimethylamino)phenyl]methyl]-4-(4-methylphenyl)pyrrolidin-3-yl]methyl]-2-methoxy-N-(2-methylpropyl)acetamide is sourced from PubChem (CID 42870011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).