N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-pentyl-3-phenylpropanamide

C26H31ClN2O — CID 5027042

IUPACN-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-pentyl-3-phenylpropanamide
SMILESCCCCCN(Cc1cccn1Cc1cccc(Cl)c1)C(=O)CCc1ccccc1
InChIInChI=1S/C26H31ClN2O/c1-2-3-7-17-29(26(30)16-15-22-10-5-4-6-11-22)21-25-14-9-18-28(25)20-23-12-8-13-24(27)19-23/h4-6,8-14,18-19H,2-3,7,15-17,20-21H2,1H3
InChIKeyPXSQCIJQEZYRSL-UHFFFAOYSA-N
MW423.00 g/mol
LogP6.34
Rot. Bonds11

About N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-pentyl-3-phenylpropanamide

N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-pentyl-3-phenylpropanamide (PubChem CID 5027042) has the molecular formula C26H31ClN2O and a molecular weight of 423.00 g/mol. Its IUPAC name is N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-pentyl-3-phenylpropanamide.

Molecular Properties

Compound NameN-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-pentyl-3-phenylpropanamide
PubChem CID5027042
Molecular FormulaC26H31ClN2O
Molecular Weight423.00 g/mol
Exact Mass422.21
IUPAC NameN-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-pentyl-3-phenylpropanamide
SMILESCCCCCN(Cc1cccn1Cc1cccc(Cl)c1)C(=O)CCc1ccccc1
InChIInChI=1S/C26H31ClN2O/c1-2-3-7-17-29(26(30)16-15-22-10-5-4-6-11-22)21-25-14-9-18-28(25)20-23-12-8-13-24(27)19-23/h4-6,8-14,18-19H,2-3,7,15-17,20-21H2,1H3
InChIKeyPXSQCIJQEZYRSL-UHFFFAOYSA-N
XLogP6.34
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.00
LogP ≤ 56.34
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-butyl-3-phenylpropanamide
CID 3680724
N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-pentyl-3-phenylpropanamide
CID 5145929
N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-pentyl-2-phenylmethoxyacetamide
CID 3977868
3-benzyl-1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-pentylurea
CID 3931866
N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-methyl-N-pentylbenzamide
CID 3358975
N-[(1-benzylpyrrol-2-yl)methyl]-N-propylhexanamide
CID 4542851
N-[(1-benzylpyrrol-2-yl)methyl]-2-chloro-N-pentylacetamide
CID 3288101
3-chloro-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2,2-dimethyl-N-pentylpropanamide
CID 3518133
N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methylpropyl)pentanamide
CID 5095743
N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-pentylcyclobutanecarboxamide
CID 5161057
N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-fluoro-N-pentylbenzamide
CID 4212490
N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-propylbenzamide
CID 42763924

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-pentyl-3-phenylpropanamide?
The IUPAC name of N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-pentyl-3-phenylpropanamide (CID 5027042) is N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-pentyl-3-phenylpropanamide.
What is the SMILES notation for N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-pentyl-3-phenylpropanamide?
The canonical SMILES for N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-pentyl-3-phenylpropanamide is CCCCCN(Cc1cccn1Cc1cccc(Cl)c1)C(=O)CCc1ccccc1.
What is the InChIKey of N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-pentyl-3-phenylpropanamide?
The InChIKey is PXSQCIJQEZYRSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN2O/c1-2-3-7-17-29(26(30)16-15-22-10-5-4-6-11-22)21-25-14-9-18-28(25)20-23-12-8-13-24(27)19-23/h4-6,8-14,18-19H,2-3,7,15-17,20-21H2,1H3.
What are the key properties of N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-pentyl-3-phenylpropanamide?
N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-pentyl-3-phenylpropanamide has a molecular weight of 423.00 g/mol, XLogP of 6.34, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-pentyl-3-phenylpropanamide is sourced from PubChem (CID 5027042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).