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

C26H35N3O4 — CID 42870078

IUPAC2-methoxy-N-[[4-(2-methylphenyl)-1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)acetamide
SMILESCOCC(=O)N(CC(C)C)CC1CN(Cc2ccc([N+](=O)[O-])cc2)CC1c1ccccc1C
InChIInChI=1S/C26H35N3O4/c1-19(2)13-28(26(30)18-33-4)16-22-15-27(14-21-9-11-23(12-10-21)29(31)32)17-25(22)24-8-6-5-7-20(24)3/h5-12,19,22,25H,13-18H2,1-4H3
InChIKeyYJAXDOYGSRFEOF-UHFFFAOYSA-N
MW453.58 g/mol
LogP4.25
Rot. Bonds10

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

2-methoxy-N-[[4-(2-methylphenyl)-1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)acetamide (PubChem CID 42870078) has the molecular formula C26H35N3O4 and a molecular weight of 453.58 g/mol. Its IUPAC name is 2-methoxy-N-[[4-(2-methylphenyl)-1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)acetamide.

Molecular Properties

Compound Name2-methoxy-N-[[4-(2-methylphenyl)-1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)acetamide
PubChem CID42870078
Molecular FormulaC26H35N3O4
Molecular Weight453.58 g/mol
Exact Mass453.26
IUPAC Name2-methoxy-N-[[4-(2-methylphenyl)-1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)acetamide
SMILESCOCC(=O)N(CC(C)C)CC1CN(Cc2ccc([N+](=O)[O-])cc2)CC1c1ccccc1C
InChIInChI=1S/C26H35N3O4/c1-19(2)13-28(26(30)18-33-4)16-22-15-27(14-21-9-11-23(12-10-21)29(31)32)17-25(22)24-8-6-5-7-20(24)3/h5-12,19,22,25H,13-18H2,1-4H3
InChIKeyYJAXDOYGSRFEOF-UHFFFAOYSA-N
XLogP4.25
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.58
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-methoxyethyl)-2-methyl-N-[[4-(2-methylphenyl)-1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]methyl]propanamide
CID 42870093
N-[[1-[[4-(dimethylamino)phenyl]methyl]-4-(4-methylphenyl)pyrrolidin-3-yl]methyl]-2-methoxy-N-(2-methylpropyl)acetamide
CID 42870011
N-[[1-benzyl-4-(3-fluorophenyl)pyrrolidin-3-yl]methyl]-2-methoxy-N-(2-methylpropyl)acetamide
CID 42847917
N-[[1-benzyl-4-(2-methylphenyl)pyrrolidin-3-yl]methyl]-N-(2-methoxyethyl)acetamide
CID 42847844
N-[[1-[(2-fluorophenyl)methyl]-4-(4-methylphenyl)pyrrolidin-3-yl]methyl]-2-methoxy-N-(2-methylpropyl)acetamide
CID 42847864
4-fluoro-N-[[1-[(4-fluorophenyl)methyl]-4-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide
CID 42847815
N-[[1-(1,3-benzodioxol-5-ylmethyl)-4-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methoxy-N-(2-methylpropyl)acetamide
CID 42869969
N-[[1-[(4-fluorophenyl)methyl]-4-(2-methylphenyl)pyrrolidin-3-yl]methyl]-2-methyl-N-propan-2-ylpropanamide
CID 42870295
N-[[(3R,4R)-1-[(4-chlorophenyl)methyl]-4-(2-methylphenyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide
CID 92992335
N-(2-methoxyethyl)-N-[[4-(3-methoxyphenyl)-1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]methyl]acetamide
CID 42869972
N-cyclohexyl-2-methyl-N-[[1-[(4-nitrophenyl)methyl]-4-phenylpyrrolidin-3-yl]methyl]propanamide
CID 42870167
N-[[4-(3-fluorophenyl)-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]methyl]-2-methoxy-N-(2-methylpropyl)acetamide
CID 42870055

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[[4-(2-methylphenyl)-1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)acetamide?
The IUPAC name of 2-methoxy-N-[[4-(2-methylphenyl)-1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)acetamide (CID 42870078) is 2-methoxy-N-[[4-(2-methylphenyl)-1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)acetamide.
What is the SMILES notation for 2-methoxy-N-[[4-(2-methylphenyl)-1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)acetamide?
The canonical SMILES for 2-methoxy-N-[[4-(2-methylphenyl)-1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)acetamide is COCC(=O)N(CC(C)C)CC1CN(Cc2ccc([N+](=O)[O-])cc2)CC1c1ccccc1C.
What is the InChIKey of 2-methoxy-N-[[4-(2-methylphenyl)-1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)acetamide?
The InChIKey is YJAXDOYGSRFEOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O4/c1-19(2)13-28(26(30)18-33-4)16-22-15-27(14-21-9-11-23(12-10-21)29(31)32)17-25(22)24-8-6-5-7-20(24)3/h5-12,19,22,25H,13-18H2,1-4H3.
What are the key properties of 2-methoxy-N-[[4-(2-methylphenyl)-1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)acetamide?
2-methoxy-N-[[4-(2-methylphenyl)-1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)acetamide has a molecular weight of 453.58 g/mol, XLogP of 4.25, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[[4-(2-methylphenyl)-1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)acetamide is sourced from PubChem (CID 42870078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).