1-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)urea

C23H29N5O — CID 55747194

IUPAC1-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)urea
SMILESCN(C)Cc1ccc(-c2ccccc2CNC(=O)NCCCn2cccn2)cc1
InChIInChI=1S/C23H29N5O/c1-27(2)18-19-9-11-20(12-10-19)22-8-4-3-7-21(22)17-25-23(29)24-13-5-15-28-16-6-14-26-28/h3-4,6-12,14,16H,5,13,15,17-18H2,1-2H3,(H2,24,25,29)
InChIKeyXXFHOXDMBDGCSV-UHFFFAOYSA-N
MW391.52 g/mol
LogP3.50
Rot. Bonds9

About 1-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)urea

1-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)urea (PubChem CID 55747194) has the molecular formula C23H29N5O and a molecular weight of 391.52 g/mol. Its IUPAC name is 1-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)urea.

Molecular Properties

Compound Name1-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)urea
PubChem CID55747194
Molecular FormulaC23H29N5O
Molecular Weight391.52 g/mol
Exact Mass391.24
IUPAC Name1-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)urea
SMILESCN(C)Cc1ccc(-c2ccccc2CNC(=O)NCCCn2cccn2)cc1
InChIInChI=1S/C23H29N5O/c1-27(2)18-19-9-11-20(12-10-19)22-8-4-3-7-21(22)17-25-23(29)24-13-5-15-28-16-6-14-26-28/h3-4,6-12,14,16H,5,13,15,17-18H2,1-2H3,(H2,24,25,29)
InChIKeyXXFHOXDMBDGCSV-UHFFFAOYSA-N
XLogP3.50
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]pyridine-2-carboxamide
CID 47021287
N-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide
CID 24661105
1-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-3-[[3-(methylsulfamoyl)phenyl]methyl]urea
CID 38330323
N-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 38262519
2-methyl-3-(methylamino)-N-[[2-[4-(pyrazol-1-ylmethyl)phenyl]phenyl]methyl]propanamide
CID 119759392
1-(furan-2-ylmethyl)-3-(3-pyrazol-1-ylpropyl)urea
CID 47176690
1-[[2-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111904110
N-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-2-(3-methoxy-4-methylphenyl)acetamide
CID 55549362
N-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-2-methoxybenzamide
CID 24661049
(2S)-3-methyl-2-[(2-phenylacetyl)amino]-N-(3-pyrazol-1-ylpropyl)butanamide
CID 37394573
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111905374
2-[2-(methylamino)ethyl]-N-(3-pyrazol-1-ylpropyl)benzamide
CID 104548263

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)urea?
The IUPAC name of 1-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)urea (CID 55747194) is 1-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)urea.
What is the SMILES notation for 1-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)urea?
The canonical SMILES for 1-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)urea is CN(C)Cc1ccc(-c2ccccc2CNC(=O)NCCCn2cccn2)cc1.
What is the InChIKey of 1-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)urea?
The InChIKey is XXFHOXDMBDGCSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O/c1-27(2)18-19-9-11-20(12-10-19)22-8-4-3-7-21(22)17-25-23(29)24-13-5-15-28-16-6-14-26-28/h3-4,6-12,14,16H,5,13,15,17-18H2,1-2H3,(H2,24,25,29).
What are the key properties of 1-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)urea?
1-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)urea has a molecular weight of 391.52 g/mol, XLogP of 3.50, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)urea is sourced from PubChem (CID 55747194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).