1-[[4-(dimethylamino)phenyl]methyl]-3-(3-indol-1-ylpropyl)urea

C21H26N4O — CID 52546228

IUPAC1-[[4-(dimethylamino)phenyl]methyl]-3-(3-indol-1-ylpropyl)urea
SMILESCN(C)c1ccc(CNC(=O)NCCCn2ccc3ccccc32)cc1
InChIInChI=1S/C21H26N4O/c1-24(2)19-10-8-17(9-11-19)16-23-21(26)22-13-5-14-25-15-12-18-6-3-4-7-20(18)25/h3-4,6-12,15H,5,13-14,16H2,1-2H3,(H2,22,23,26)
InChIKeyZZMPSZMBHIWJAI-UHFFFAOYSA-N
MW350.47 g/mol
LogP3.60
Rot. Bonds7

About 1-[[4-(dimethylamino)phenyl]methyl]-3-(3-indol-1-ylpropyl)urea

1-[[4-(dimethylamino)phenyl]methyl]-3-(3-indol-1-ylpropyl)urea (PubChem CID 52546228) has the molecular formula C21H26N4O and a molecular weight of 350.47 g/mol. Its IUPAC name is 1-[[4-(dimethylamino)phenyl]methyl]-3-(3-indol-1-ylpropyl)urea.

Molecular Properties

Compound Name1-[[4-(dimethylamino)phenyl]methyl]-3-(3-indol-1-ylpropyl)urea
PubChem CID52546228
Molecular FormulaC21H26N4O
Molecular Weight350.47 g/mol
Exact Mass350.21
IUPAC Name1-[[4-(dimethylamino)phenyl]methyl]-3-(3-indol-1-ylpropyl)urea
SMILESCN(C)c1ccc(CNC(=O)NCCCn2ccc3ccccc32)cc1
InChIInChI=1S/C21H26N4O/c1-24(2)19-10-8-17(9-11-19)16-23-21(26)22-13-5-14-25-15-12-18-6-3-4-7-20(18)25/h3-4,6-12,15H,5,13-14,16H2,1-2H3,(H2,22,23,26)
InChIKeyZZMPSZMBHIWJAI-UHFFFAOYSA-N
XLogP3.60
TPSA49.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-3-(2-indol-1-ylethyl)urea
CID 110748972
1-[[2-(hydroxymethyl)phenyl]methyl]-3-(3-indol-1-ylpropyl)urea
CID 110911712
1-butyl-3-[[4-(dimethylamino)phenyl]methyl]urea
CID 38948989
1-(3-indol-1-ylpropyl)-3-(3-piperidin-1-ylpropyl)urea
CID 112806234
2,2-difluoro-N-(3-indol-1-ylpropyl)acetamide
CID 113218212
(2S)-N-(3-indol-1-ylpropyl)-2-methylsulfonylpropanamide
CID 94154350
1-benzyl-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide
CID 110953617
1-hydroxy-N-(3-indol-1-ylpropyl)cyclopentane-1-carboxamide
CID 110907067
N-(3-indol-1-ylpropyl)-3-(4-methylphenyl)propanamide
CID 24554706
1-(3-indol-1-ylpropyl)-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine
CID 111341321
6-(dimethylamino)-N-(3-indol-1-ylpropyl)pyridine-3-carboxamide
CID 71942372
N-(3-indol-1-ylpropyl)-1-methylpyrrole-2-carboxamide
CID 78799397

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(dimethylamino)phenyl]methyl]-3-(3-indol-1-ylpropyl)urea?
The IUPAC name of 1-[[4-(dimethylamino)phenyl]methyl]-3-(3-indol-1-ylpropyl)urea (CID 52546228) is 1-[[4-(dimethylamino)phenyl]methyl]-3-(3-indol-1-ylpropyl)urea.
What is the SMILES notation for 1-[[4-(dimethylamino)phenyl]methyl]-3-(3-indol-1-ylpropyl)urea?
The canonical SMILES for 1-[[4-(dimethylamino)phenyl]methyl]-3-(3-indol-1-ylpropyl)urea is CN(C)c1ccc(CNC(=O)NCCCn2ccc3ccccc32)cc1.
What is the InChIKey of 1-[[4-(dimethylamino)phenyl]methyl]-3-(3-indol-1-ylpropyl)urea?
The InChIKey is ZZMPSZMBHIWJAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O/c1-24(2)19-10-8-17(9-11-19)16-23-21(26)22-13-5-14-25-15-12-18-6-3-4-7-20(18)25/h3-4,6-12,15H,5,13-14,16H2,1-2H3,(H2,22,23,26).
What are the key properties of 1-[[4-(dimethylamino)phenyl]methyl]-3-(3-indol-1-ylpropyl)urea?
1-[[4-(dimethylamino)phenyl]methyl]-3-(3-indol-1-ylpropyl)urea has a molecular weight of 350.47 g/mol, XLogP of 3.60, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(dimethylamino)phenyl]methyl]-3-(3-indol-1-ylpropyl)urea is sourced from PubChem (CID 52546228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).