1-benzyl-3-butyl-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea

C25H31N3O — CID 3963263

IUPAC1-benzyl-3-butyl-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea
SMILESCCCCNC(=O)N(Cc1ccccc1)Cc1cccn1Cc1ccccc1C
InChIInChI=1S/C25H31N3O/c1-3-4-16-26-25(29)28(18-22-12-6-5-7-13-22)20-24-15-10-17-27(24)19-23-14-9-8-11-21(23)2/h5-15,17H,3-4,16,18-20H2,1-2H3,(H,26,29)
InChIKeyOHAABPUNTIUJHM-UHFFFAOYSA-N
MW389.54 g/mol
LogP5.36
Rot. Bonds9

About 1-benzyl-3-butyl-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea

1-benzyl-3-butyl-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea (PubChem CID 3963263) has the molecular formula C25H31N3O and a molecular weight of 389.54 g/mol. Its IUPAC name is 1-benzyl-3-butyl-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea.

Molecular Properties

Compound Name1-benzyl-3-butyl-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea
PubChem CID3963263
Molecular FormulaC25H31N3O
Molecular Weight389.54 g/mol
Exact Mass389.25
IUPAC Name1-benzyl-3-butyl-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea
SMILESCCCCNC(=O)N(Cc1ccccc1)Cc1cccn1Cc1ccccc1C
InChIInChI=1S/C25H31N3O/c1-3-4-16-26-25(29)28(18-22-12-6-5-7-13-22)20-24-15-10-17-27(24)19-23-14-9-8-11-21(23)2/h5-15,17H,3-4,16,18-20H2,1-2H3,(H,26,29)
InChIKeyOHAABPUNTIUJHM-UHFFFAOYSA-N
XLogP5.36
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.54
LogP ≤ 55.36
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

3-butyl-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea
CID 4034927
N-benzyl-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]hexanamide
CID 5191452
1-benzyl-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-3-phenylurea
CID 3980588
1-benzyl-3-(4-methylphenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea
CID 4612905
N-benzyl-4-fluoro-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]benzamide
CID 5041537
4-methyl-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-pentylbenzamide
CID 4317196
3-butyl-1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-(2-methylpropyl)urea
CID 5110049
N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-pentylfuran-2-carboxamide
CID 42763815
1-benzyl-3-(2,4-dichlorophenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea
CID 3995942
N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-pentylpropanamide
CID 5128894
N-benzyl-2-chloro-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-2-phenylacetamide
CID 3646674
N-benzyl-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-methylbenzamide
CID 5222779

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-butyl-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea?
The IUPAC name of 1-benzyl-3-butyl-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea (CID 3963263) is 1-benzyl-3-butyl-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea.
What is the SMILES notation for 1-benzyl-3-butyl-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea?
The canonical SMILES for 1-benzyl-3-butyl-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea is CCCCNC(=O)N(Cc1ccccc1)Cc1cccn1Cc1ccccc1C.
What is the InChIKey of 1-benzyl-3-butyl-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea?
The InChIKey is OHAABPUNTIUJHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O/c1-3-4-16-26-25(29)28(18-22-12-6-5-7-13-22)20-24-15-10-17-27(24)19-23-14-9-8-11-21(23)2/h5-15,17H,3-4,16,18-20H2,1-2H3,(H,26,29).
What are the key properties of 1-benzyl-3-butyl-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea?
1-benzyl-3-butyl-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea has a molecular weight of 389.54 g/mol, XLogP of 5.36, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-butyl-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea is sourced from PubChem (CID 3963263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).