N-[(1-benzylpyrrol-2-yl)methyl]-2-methoxy-N-pentylacetamide

C20H28N2O2 — CID 4574832

IUPACN-[(1-benzylpyrrol-2-yl)methyl]-2-methoxy-N-pentylacetamide
SMILESCCCCCN(Cc1cccn1Cc1ccccc1)C(=O)COC
InChIInChI=1S/C20H28N2O2/c1-3-4-8-13-22(20(23)17-24-2)16-19-12-9-14-21(19)15-18-10-6-5-7-11-18/h5-7,9-12,14H,3-4,8,13,15-17H2,1-2H3
InChIKeySJQNVLDXMDBLGO-UHFFFAOYSA-N
MW328.46 g/mol
LogP3.70
Rot. Bonds10

About N-[(1-benzylpyrrol-2-yl)methyl]-2-methoxy-N-pentylacetamide

N-[(1-benzylpyrrol-2-yl)methyl]-2-methoxy-N-pentylacetamide (PubChem CID 4574832) has the molecular formula C20H28N2O2 and a molecular weight of 328.46 g/mol. Its IUPAC name is N-[(1-benzylpyrrol-2-yl)methyl]-2-methoxy-N-pentylacetamide.

Molecular Properties

Compound NameN-[(1-benzylpyrrol-2-yl)methyl]-2-methoxy-N-pentylacetamide
PubChem CID4574832
Molecular FormulaC20H28N2O2
Molecular Weight328.46 g/mol
Exact Mass328.22
IUPAC NameN-[(1-benzylpyrrol-2-yl)methyl]-2-methoxy-N-pentylacetamide
SMILESCCCCCN(Cc1cccn1Cc1ccccc1)C(=O)COC
InChIInChI=1S/C20H28N2O2/c1-3-4-8-13-22(20(23)17-24-2)16-19-12-9-14-21(19)15-18-10-6-5-7-11-18/h5-7,9-12,14H,3-4,8,13,15-17H2,1-2H3
InChIKeySJQNVLDXMDBLGO-UHFFFAOYSA-N
XLogP3.70
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(1-benzylpyrrol-2-yl)methyl]-2-chloro-N-pentylacetamide
CID 3288101
N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[(2-methoxyacetyl)-pentylamino]acetamide
CID 3953414
N-[(1-benzylpyrrol-2-yl)methyl]-N-propylhexanamide
CID 4542851
N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-pentyl-2-phenylmethoxyacetamide
CID 3977868
N-[(1-benzylpyrrol-2-yl)methyl]-N-butyl-3-phenylpropanamide
CID 3680724
N-[(1-benzylpyrrol-2-yl)methyl]-N-butyl-3,3-dimethylbutanamide
CID 42763070
N-[(1-benzylpyrrol-2-yl)methyl]-N-butyl-3-methylbutanamide
CID 42763071
N-[(1-benzylpyrrol-2-yl)methyl]-N-propylbutanamide
CID 42764431
1-[(1-benzylpyrrol-2-yl)methyl]-3-(2-ethoxyphenyl)-1-pentylurea
CID 3652209
N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-pentyl-3-phenylpropanamide
CID 5027042
N-[(1-benzylpyrrol-2-yl)methyl]-N-butyl-2,2-dimethylpropanamide
CID 3651106
N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-pentyl-2-phenylacetamide
CID 42764328

Frequently Asked Questions

What is the IUPAC name of N-[(1-benzylpyrrol-2-yl)methyl]-2-methoxy-N-pentylacetamide?
The IUPAC name of N-[(1-benzylpyrrol-2-yl)methyl]-2-methoxy-N-pentylacetamide (CID 4574832) is N-[(1-benzylpyrrol-2-yl)methyl]-2-methoxy-N-pentylacetamide.
What is the SMILES notation for N-[(1-benzylpyrrol-2-yl)methyl]-2-methoxy-N-pentylacetamide?
The canonical SMILES for N-[(1-benzylpyrrol-2-yl)methyl]-2-methoxy-N-pentylacetamide is CCCCCN(Cc1cccn1Cc1ccccc1)C(=O)COC.
What is the InChIKey of N-[(1-benzylpyrrol-2-yl)methyl]-2-methoxy-N-pentylacetamide?
The InChIKey is SJQNVLDXMDBLGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O2/c1-3-4-8-13-22(20(23)17-24-2)16-19-12-9-14-21(19)15-18-10-6-5-7-11-18/h5-7,9-12,14H,3-4,8,13,15-17H2,1-2H3.
What are the key properties of N-[(1-benzylpyrrol-2-yl)methyl]-2-methoxy-N-pentylacetamide?
N-[(1-benzylpyrrol-2-yl)methyl]-2-methoxy-N-pentylacetamide has a molecular weight of 328.46 g/mol, XLogP of 3.70, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzylpyrrol-2-yl)methyl]-2-methoxy-N-pentylacetamide is sourced from PubChem (CID 4574832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).