1-[(1-bromonaphthalen-2-yl)methyl]-N-(2-methoxyethyl)-3-methylpyrrolidine-3-carboxamide

C20H25BrN2O2 — CID 46948429

IUPAC1-[(1-bromonaphthalen-2-yl)methyl]-N-(2-methoxyethyl)-3-methylpyrrolidine-3-carboxamide
SMILESCOCCNC(=O)C1(C)CCN(Cc2ccc3ccccc3c2Br)C1
InChIInChI=1S/C20H25BrN2O2/c1-20(19(24)22-10-12-25-2)9-11-23(14-20)13-16-8-7-15-5-3-4-6-17(15)18(16)21/h3-8H,9-14H2,1-2H3,(H,22,24)
InChIKeySPSDTYKDIJYWAN-UHFFFAOYSA-N
MW405.34 g/mol
LogP3.58
Rot. Bonds6

About 1-[(1-bromonaphthalen-2-yl)methyl]-N-(2-methoxyethyl)-3-methylpyrrolidine-3-carboxamide

1-[(1-bromonaphthalen-2-yl)methyl]-N-(2-methoxyethyl)-3-methylpyrrolidine-3-carboxamide (PubChem CID 46948429) has the molecular formula C20H25BrN2O2 and a molecular weight of 405.34 g/mol. Its IUPAC name is 1-[(1-bromonaphthalen-2-yl)methyl]-N-(2-methoxyethyl)-3-methylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-[(1-bromonaphthalen-2-yl)methyl]-N-(2-methoxyethyl)-3-methylpyrrolidine-3-carboxamide
PubChem CID46948429
Molecular FormulaC20H25BrN2O2
Molecular Weight405.34 g/mol
Exact Mass404.11
IUPAC Name1-[(1-bromonaphthalen-2-yl)methyl]-N-(2-methoxyethyl)-3-methylpyrrolidine-3-carboxamide
SMILESCOCCNC(=O)C1(C)CCN(Cc2ccc3ccccc3c2Br)C1
InChIInChI=1S/C20H25BrN2O2/c1-20(19(24)22-10-12-25-2)9-11-23(14-20)13-16-8-7-15-5-3-4-6-17(15)18(16)21/h3-8H,9-14H2,1-2H3,(H,22,24)
InChIKeySPSDTYKDIJYWAN-UHFFFAOYSA-N
XLogP3.58
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.34
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(2-methoxyethyl)-3-methyl-1-(3-methyl-1-benzofuran-2-carbonyl)pyrrolidine-3-carboxamide
CID 46942683
methyl 2-(1-bromonaphthalen-2-yl)acetate
CID 14492154
N-(2-methoxyethyl)-2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]acetamide
CID 31001505
1-[(2-bromo-5-methoxyphenyl)methyl]-N,3-dimethylpyrrolidine-3-carboxamide
CID 106151916
1-[(2-bromophenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63147916
1-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl]-N-(2-methoxyethyl)-3-methylpiperidine-3-carboxamide
CID 46943082
1-[(1-bromonaphthalen-2-yl)methyl]-N-ethylazepane-4-carboxamide
CID 46943600
1-[(2-bromo-5-methoxyphenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 65323230
1-[(3-bromo-4-methoxyphenyl)methyl]-N,3-dimethylpyrrolidine-3-carboxamide
CID 106150971
1-[(2-hydroxy-3-methylphenyl)methyl]-N,3-dimethylpyrrolidine-3-carboxamide
CID 106151899
1-[(2-chlorophenyl)methyl]-4-imidazol-1-yl-N-(2-methoxyethyl)piperidine-4-carboxamide;formic acid
CID 155871130
1-[[2-(aminomethyl)phenyl]methyl]-3-methylpyrrolidine-3-carboxamide
CID 114081807

Frequently Asked Questions

What is the IUPAC name of 1-[(1-bromonaphthalen-2-yl)methyl]-N-(2-methoxyethyl)-3-methylpyrrolidine-3-carboxamide?
The IUPAC name of 1-[(1-bromonaphthalen-2-yl)methyl]-N-(2-methoxyethyl)-3-methylpyrrolidine-3-carboxamide (CID 46948429) is 1-[(1-bromonaphthalen-2-yl)methyl]-N-(2-methoxyethyl)-3-methylpyrrolidine-3-carboxamide.
What is the SMILES notation for 1-[(1-bromonaphthalen-2-yl)methyl]-N-(2-methoxyethyl)-3-methylpyrrolidine-3-carboxamide?
The canonical SMILES for 1-[(1-bromonaphthalen-2-yl)methyl]-N-(2-methoxyethyl)-3-methylpyrrolidine-3-carboxamide is COCCNC(=O)C1(C)CCN(Cc2ccc3ccccc3c2Br)C1.
What is the InChIKey of 1-[(1-bromonaphthalen-2-yl)methyl]-N-(2-methoxyethyl)-3-methylpyrrolidine-3-carboxamide?
The InChIKey is SPSDTYKDIJYWAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrN2O2/c1-20(19(24)22-10-12-25-2)9-11-23(14-20)13-16-8-7-15-5-3-4-6-17(15)18(16)21/h3-8H,9-14H2,1-2H3,(H,22,24).
What are the key properties of 1-[(1-bromonaphthalen-2-yl)methyl]-N-(2-methoxyethyl)-3-methylpyrrolidine-3-carboxamide?
1-[(1-bromonaphthalen-2-yl)methyl]-N-(2-methoxyethyl)-3-methylpyrrolidine-3-carboxamide has a molecular weight of 405.34 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-bromonaphthalen-2-yl)methyl]-N-(2-methoxyethyl)-3-methylpyrrolidine-3-carboxamide is sourced from PubChem (CID 46948429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).