N-(2-methoxyethyl)-2-methyl-N-[[4-(2-methylphenyl)-1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]methyl]propanamide

C26H35N3O4 — CID 42870093

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

About N-(2-methoxyethyl)-2-methyl-N-[[4-(2-methylphenyl)-1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]methyl]propanamide

N-(2-methoxyethyl)-2-methyl-N-[[4-(2-methylphenyl)-1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]methyl]propanamide (PubChem CID 42870093) has the molecular formula C26H35N3O4 and a molecular weight of 453.58 g/mol. Its IUPAC name is N-(2-methoxyethyl)-2-methyl-N-[[4-(2-methylphenyl)-1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]methyl]propanamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-2-methyl-N-[[4-(2-methylphenyl)-1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]methyl]propanamide
PubChem CID42870093
Molecular FormulaC26H35N3O4
Molecular Weight453.58 g/mol
Exact Mass453.26
IUPAC NameN-(2-methoxyethyl)-2-methyl-N-[[4-(2-methylphenyl)-1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]methyl]propanamide
SMILESCOCCN(CC1CN(Cc2ccc([N+](=O)[O-])cc2)CC1c1ccccc1C)C(=O)C(C)C
InChIInChI=1S/C26H35N3O4/c1-19(2)26(30)28(13-14-33-4)17-22-16-27(15-21-9-11-23(12-10-21)29(31)32)18-25(22)24-8-6-5-7-20(24)3/h5-12,19,22,25H,13-18H2,1-4H3
InChIKeyPLWQPLHFEFHOEF-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

2-methoxy-N-[[4-(2-methylphenyl)-1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)acetamide
CID 42870078
N-[[1-benzyl-4-(2-methylphenyl)pyrrolidin-3-yl]methyl]-N-(2-methoxyethyl)acetamide
CID 42847844
N-(2-methoxyethyl)-N-[[4-(3-methoxyphenyl)-1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]methyl]acetamide
CID 42869972
N-[[1-benzyl-4-(3-fluorophenyl)pyrrolidin-3-yl]methyl]-N-(2-methoxyethyl)-2-methylpropanamide
CID 42847919
N-cyclohexyl-2-methyl-N-[[1-[(4-nitrophenyl)methyl]-4-phenylpyrrolidin-3-yl]methyl]propanamide
CID 42870167
N-[[(3S,4R)-1-[(4,5-dimethylfuran-2-yl)methyl]-4-(3-fluorophenyl)pyrrolidin-3-yl]methyl]-N-(2-methoxyethyl)-2-methylpropanamide
CID 93001008
N-[[4-(3-fluorophenyl)-1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]methyl]-N-(2-methoxyethyl)-2-methylpropanamide
CID 46071806
N-[[4-(3-fluorophenyl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]methyl]-N-(2-methoxyethyl)-2-methylpropanamide
CID 46071810
N-[[(3R,4R)-1-[(4-chlorophenyl)methyl]-4-(2-methylphenyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide
CID 92992335
N-(2-methoxyethyl)-N-[[1-[(4-methoxyphenyl)methyl]-4-(4-methylphenyl)pyrrolidin-3-yl]methyl]acetamide
CID 42870024
N-[[(3S,4S)-4-(3-fluorophenyl)-1-(1H-pyrrol-2-ylmethyl)pyrrolidin-3-yl]methyl]-N-(2-methoxyethyl)-2-methylpropanamide
CID 93001005
4-fluoro-N-[[(3R,4R)-4-(2-methylphenyl)-1-[(2-nitrophenyl)methyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide
CID 92992315

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-2-methyl-N-[[4-(2-methylphenyl)-1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]methyl]propanamide?
The IUPAC name of N-(2-methoxyethyl)-2-methyl-N-[[4-(2-methylphenyl)-1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]methyl]propanamide (CID 42870093) is N-(2-methoxyethyl)-2-methyl-N-[[4-(2-methylphenyl)-1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]methyl]propanamide.
What is the SMILES notation for N-(2-methoxyethyl)-2-methyl-N-[[4-(2-methylphenyl)-1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]methyl]propanamide?
The canonical SMILES for N-(2-methoxyethyl)-2-methyl-N-[[4-(2-methylphenyl)-1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]methyl]propanamide is COCCN(CC1CN(Cc2ccc([N+](=O)[O-])cc2)CC1c1ccccc1C)C(=O)C(C)C.
What is the InChIKey of N-(2-methoxyethyl)-2-methyl-N-[[4-(2-methylphenyl)-1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]methyl]propanamide?
The InChIKey is PLWQPLHFEFHOEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O4/c1-19(2)26(30)28(13-14-33-4)17-22-16-27(15-21-9-11-23(12-10-21)29(31)32)18-25(22)24-8-6-5-7-20(24)3/h5-12,19,22,25H,13-18H2,1-4H3.
What are the key properties of N-(2-methoxyethyl)-2-methyl-N-[[4-(2-methylphenyl)-1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]methyl]propanamide?
N-(2-methoxyethyl)-2-methyl-N-[[4-(2-methylphenyl)-1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]methyl]propanamide 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 N-(2-methoxyethyl)-2-methyl-N-[[4-(2-methylphenyl)-1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]methyl]propanamide is sourced from PubChem (CID 42870093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).