N-[(1-benzylpyrrol-2-yl)methyl]-N-propylhexanamide

C21H30N2O — CID 4542851

IUPACN-[(1-benzylpyrrol-2-yl)methyl]-N-propylhexanamide
SMILESCCCCCC(=O)N(CCC)Cc1cccn1Cc1ccccc1
InChIInChI=1S/C21H30N2O/c1-3-5-7-14-21(24)23(15-4-2)18-20-13-10-16-22(20)17-19-11-8-6-9-12-19/h6,8-13,16H,3-5,7,14-15,17-18H2,1-2H3
InChIKeyIOOCAGVYALIJLS-UHFFFAOYSA-N
MW326.48 g/mol
LogP4.86
Rot. Bonds10

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

N-[(1-benzylpyrrol-2-yl)methyl]-N-propylhexanamide (PubChem CID 4542851) has the molecular formula C21H30N2O and a molecular weight of 326.48 g/mol. Its IUPAC name is N-[(1-benzylpyrrol-2-yl)methyl]-N-propylhexanamide.

Molecular Properties

Compound NameN-[(1-benzylpyrrol-2-yl)methyl]-N-propylhexanamide
PubChem CID4542851
Molecular FormulaC21H30N2O
Molecular Weight326.48 g/mol
Exact Mass326.24
IUPAC NameN-[(1-benzylpyrrol-2-yl)methyl]-N-propylhexanamide
SMILESCCCCCC(=O)N(CCC)Cc1cccn1Cc1ccccc1
InChIInChI=1S/C21H30N2O/c1-3-5-7-14-21(24)23(15-4-2)18-20-13-10-16-22(20)17-19-11-8-6-9-12-19/h6,8-13,16H,3-5,7,14-15,17-18H2,1-2H3
InChIKeyIOOCAGVYALIJLS-UHFFFAOYSA-N
XLogP4.86
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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]-N-propylbutanamide
CID 42764431
N-[(1-benzylpyrrol-2-yl)methyl]-N-butyl-3-phenylpropanamide
CID 3680724
N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-propylhexanamide
CID 4243560
N-[(1-benzylpyrrol-2-yl)methyl]-2-chloro-N-pentylacetamide
CID 3288101
N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-propylhexanamide
CID 4530699
N-[(1-benzylpyrrol-2-yl)methyl]-2-methoxy-N-pentylacetamide
CID 4574832
N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-propylpentanamide
CID 4043236
N-[(1-benzylpyrrol-2-yl)methyl]-N-butyl-3-methylbutanamide
CID 42763071
N-[(1-benzylpyrrol-2-yl)methyl]-N-butyl-3,3-dimethylbutanamide
CID 42763070
N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-pentyl-3-phenylpropanamide
CID 5027042
N-benzyl-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]hexanamide
CID 5191452
N-butyl-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]dodecanamide
CID 4221112

Frequently Asked Questions

What is the IUPAC name of N-[(1-benzylpyrrol-2-yl)methyl]-N-propylhexanamide?
The IUPAC name of N-[(1-benzylpyrrol-2-yl)methyl]-N-propylhexanamide (CID 4542851) is N-[(1-benzylpyrrol-2-yl)methyl]-N-propylhexanamide.
What is the SMILES notation for N-[(1-benzylpyrrol-2-yl)methyl]-N-propylhexanamide?
The canonical SMILES for N-[(1-benzylpyrrol-2-yl)methyl]-N-propylhexanamide is CCCCCC(=O)N(CCC)Cc1cccn1Cc1ccccc1.
What is the InChIKey of N-[(1-benzylpyrrol-2-yl)methyl]-N-propylhexanamide?
The InChIKey is IOOCAGVYALIJLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O/c1-3-5-7-14-21(24)23(15-4-2)18-20-13-10-16-22(20)17-19-11-8-6-9-12-19/h6,8-13,16H,3-5,7,14-15,17-18H2,1-2H3.
What are the key properties of N-[(1-benzylpyrrol-2-yl)methyl]-N-propylhexanamide?
N-[(1-benzylpyrrol-2-yl)methyl]-N-propylhexanamide has a molecular weight of 326.48 g/mol, XLogP of 4.86, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzylpyrrol-2-yl)methyl]-N-propylhexanamide is sourced from PubChem (CID 4542851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).