N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-propylhexanamide

C21H29FN2O — CID 4243560

IUPACN-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-propylhexanamide
SMILESCCCCCC(=O)N(CCC)Cc1cccn1Cc1cccc(F)c1
InChIInChI=1S/C21H29FN2O/c1-3-5-6-12-21(25)24(13-4-2)17-20-11-8-14-23(20)16-18-9-7-10-19(22)15-18/h7-11,14-15H,3-6,12-13,16-17H2,1-2H3
InChIKeyGBULEIHNWARPRQ-UHFFFAOYSA-N
MW344.47 g/mol
LogP4.99
Rot. Bonds10

About N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-propylhexanamide

N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-propylhexanamide (PubChem CID 4243560) has the molecular formula C21H29FN2O and a molecular weight of 344.47 g/mol. Its IUPAC name is N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-propylhexanamide.

Molecular Properties

Compound NameN-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-propylhexanamide
PubChem CID4243560
Molecular FormulaC21H29FN2O
Molecular Weight344.47 g/mol
Exact Mass344.23
IUPAC NameN-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-propylhexanamide
SMILESCCCCCC(=O)N(CCC)Cc1cccn1Cc1cccc(F)c1
InChIInChI=1S/C21H29FN2O/c1-3-5-6-12-21(25)24(13-4-2)17-20-11-8-14-23(20)16-18-9-7-10-19(22)15-18/h7-11,14-15H,3-6,12-13,16-17H2,1-2H3
InChIKeyGBULEIHNWARPRQ-UHFFFAOYSA-N
XLogP4.99
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.47
LogP ≤ 54.99
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-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-pentyl-3-phenylpropanamide
CID 5145929
N-[(1-benzylpyrrol-2-yl)methyl]-N-propylhexanamide
CID 4542851
N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-propylacetamide
CID 42764320
N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-pentyl-2-phenylacetamide
CID 42764328
N-butyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-methylbutanamide
CID 3560933
N-pentyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]hexanamide
CID 4568943
4-fluoro-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-pentylbenzamide
CID 3618198
N-butyl-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]dodecanamide
CID 4221112
N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-4-methyl-N-propylbenzamide
CID 5010882
N-[(1-benzylpyrrol-2-yl)methyl]-N-propylbutanamide
CID 42764431
N-(3-methoxypropyl)-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]decanamide
CID 42763478
(2S)-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-phenyl-N-propylbutanamide
CID 7351370

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-propylhexanamide?
The IUPAC name of N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-propylhexanamide (CID 4243560) is N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-propylhexanamide.
What is the SMILES notation for N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-propylhexanamide?
The canonical SMILES for N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-propylhexanamide is CCCCCC(=O)N(CCC)Cc1cccn1Cc1cccc(F)c1.
What is the InChIKey of N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-propylhexanamide?
The InChIKey is GBULEIHNWARPRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN2O/c1-3-5-6-12-21(25)24(13-4-2)17-20-11-8-14-23(20)16-18-9-7-10-19(22)15-18/h7-11,14-15H,3-6,12-13,16-17H2,1-2H3.
What are the key properties of N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-propylhexanamide?
N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-propylhexanamide has a molecular weight of 344.47 g/mol, XLogP of 4.99, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-propylhexanamide is sourced from PubChem (CID 4243560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).