3-benzyl-1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-pentylurea

C25H30ClN3O — CID 3931866

IUPAC3-benzyl-1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-pentylurea
SMILESCCCCCN(Cc1cccn1Cc1cccc(Cl)c1)C(=O)NCc1ccccc1
InChIInChI=1S/C25H30ClN3O/c1-2-3-7-15-29(25(30)27-18-21-10-5-4-6-11-21)20-24-14-9-16-28(24)19-22-12-8-13-23(26)17-22/h4-6,8-14,16-17H,2-3,7,15,18-20H2,1H3,(H,27,30)
InChIKeyDNXWETNYFPWUAJ-UHFFFAOYSA-N
MW423.99 g/mol
LogP6.09
Rot. Bonds10

About 3-benzyl-1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-pentylurea

3-benzyl-1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-pentylurea (PubChem CID 3931866) has the molecular formula C25H30ClN3O and a molecular weight of 423.99 g/mol. Its IUPAC name is 3-benzyl-1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-pentylurea.

Molecular Properties

Compound Name3-benzyl-1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-pentylurea
PubChem CID3931866
Molecular FormulaC25H30ClN3O
Molecular Weight423.99 g/mol
Exact Mass423.21
IUPAC Name3-benzyl-1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-pentylurea
SMILESCCCCCN(Cc1cccn1Cc1cccc(Cl)c1)C(=O)NCc1ccccc1
InChIInChI=1S/C25H30ClN3O/c1-2-3-7-15-29(25(30)27-18-21-10-5-4-6-11-21)20-24-14-9-16-28(24)19-22-12-8-13-23(26)17-22/h4-6,8-14,16-17H,2-3,7,15,18-20H2,1H3,(H,27,30)
InChIKeyDNXWETNYFPWUAJ-UHFFFAOYSA-N
XLogP6.09
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.99
LogP ≤ 56.09
H-Bond Donors ≤ 51
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-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-pentyl-3-phenylpropanamide
CID 5027042
N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-methyl-N-pentylbenzamide
CID 3358975
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-[(2R)-3-methylbutan-2-yl]urea
CID 7494930
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
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-pentylcyclobutanecarboxamide
CID 5161057
N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-pentyl-3-(trifluoromethyl)benzamide
CID 4683403
1-butyl-3-(3-chlorophenyl)-1-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]urea
CID 3268466
N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-nitro-N-pentylbenzamide
CID 5222699
N-[(1-benzylpyrrol-2-yl)methyl]-2-chloro-N-pentylacetamide
CID 3288101

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-pentylurea?
The IUPAC name of 3-benzyl-1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-pentylurea (CID 3931866) is 3-benzyl-1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-pentylurea.
What is the SMILES notation for 3-benzyl-1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-pentylurea?
The canonical SMILES for 3-benzyl-1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-pentylurea is CCCCCN(Cc1cccn1Cc1cccc(Cl)c1)C(=O)NCc1ccccc1.
What is the InChIKey of 3-benzyl-1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-pentylurea?
The InChIKey is DNXWETNYFPWUAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN3O/c1-2-3-7-15-29(25(30)27-18-21-10-5-4-6-11-21)20-24-14-9-16-28(24)19-22-12-8-13-23(26)17-22/h4-6,8-14,16-17H,2-3,7,15,18-20H2,1H3,(H,27,30).
What are the key properties of 3-benzyl-1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-pentylurea?
3-benzyl-1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-pentylurea has a molecular weight of 423.99 g/mol, XLogP of 6.09, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-pentylurea is sourced from PubChem (CID 3931866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).