1-[3-[4-(dimethylamino)phenyl]propyl]-3-[[2-(hydroxymethyl)phenyl]methyl]urea

C20H27N3O2 — CID 110924358

IUPAC1-[3-[4-(dimethylamino)phenyl]propyl]-3-[[2-(hydroxymethyl)phenyl]methyl]urea
SMILESCN(C)c1ccc(CCCNC(=O)NCc2ccccc2CO)cc1
InChIInChI=1S/C20H27N3O2/c1-23(2)19-11-9-16(10-12-19)6-5-13-21-20(25)22-14-17-7-3-4-8-18(17)15-24/h3-4,7-12,24H,5-6,13-15H2,1-2H3,(H2,21,22,25)
InChIKeyUJIDJIOJHWVFET-UHFFFAOYSA-N
MW341.46 g/mol
LogP2.68
Rot. Bonds8

About 1-[3-[4-(dimethylamino)phenyl]propyl]-3-[[2-(hydroxymethyl)phenyl]methyl]urea

1-[3-[4-(dimethylamino)phenyl]propyl]-3-[[2-(hydroxymethyl)phenyl]methyl]urea (PubChem CID 110924358) has the molecular formula C20H27N3O2 and a molecular weight of 341.46 g/mol. Its IUPAC name is 1-[3-[4-(dimethylamino)phenyl]propyl]-3-[[2-(hydroxymethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[3-[4-(dimethylamino)phenyl]propyl]-3-[[2-(hydroxymethyl)phenyl]methyl]urea
PubChem CID110924358
Molecular FormulaC20H27N3O2
Molecular Weight341.46 g/mol
Exact Mass341.21
IUPAC Name1-[3-[4-(dimethylamino)phenyl]propyl]-3-[[2-(hydroxymethyl)phenyl]methyl]urea
SMILESCN(C)c1ccc(CCCNC(=O)NCc2ccccc2CO)cc1
InChIInChI=1S/C20H27N3O2/c1-23(2)19-11-9-16(10-12-19)6-5-13-21-20(25)22-14-17-7-3-4-8-18(17)15-24/h3-4,7-12,24H,5-6,13-15H2,1-2H3,(H2,21,22,25)
InChIKeyUJIDJIOJHWVFET-UHFFFAOYSA-N
XLogP2.68
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 52.68
H-Bond Donors ≤ 53
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-[[4-(dimethylamino)phenyl]methyl]-3-[2-(2-fluorophenyl)ethyl]urea
CID 38949164
1-[3-[4-(dimethylamino)phenyl]propyl]-3-[2-(methoxymethyl)phenyl]urea
CID 86989236
1-butyl-3-[[4-(dimethylamino)phenyl]methyl]urea
CID 38948989
1-[3-[4-(dimethylamino)phenyl]propyl]-3-(2-fluorophenyl)urea
CID 38887391
1-[(2-chlorophenyl)methyl]-3-[[4-(dimethylamino)phenyl]methyl]urea
CID 38949067
1-[3-[4-(dimethylamino)phenyl]propyl]-3-(1H-indol-2-ylmethyl)urea
CID 86870820
1-[3-[4-(dimethylamino)phenyl]propyl]-3-[(1-hydroxycyclopentyl)methyl]urea
CID 111104065
1-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-3-[[2-(hydroxymethyl)phenyl]methyl]urea
CID 111751057
1-[(3-chlorophenyl)methyl]-3-[2-[4-(dimethylamino)phenyl]ethyl]urea
CID 110307179
1-[[4-(dimethylamino)phenyl]methyl]-3-[[2-(dimethylsulfamoyl)phenyl]methyl]urea
CID 41430913
1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-[[2-(hydroxymethyl)phenyl]methyl]urea
CID 111976785
1-[[2-(hydroxymethyl)phenyl]methyl]-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]urea
CID 110911683

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(dimethylamino)phenyl]propyl]-3-[[2-(hydroxymethyl)phenyl]methyl]urea?
The IUPAC name of 1-[3-[4-(dimethylamino)phenyl]propyl]-3-[[2-(hydroxymethyl)phenyl]methyl]urea (CID 110924358) is 1-[3-[4-(dimethylamino)phenyl]propyl]-3-[[2-(hydroxymethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-[3-[4-(dimethylamino)phenyl]propyl]-3-[[2-(hydroxymethyl)phenyl]methyl]urea?
The canonical SMILES for 1-[3-[4-(dimethylamino)phenyl]propyl]-3-[[2-(hydroxymethyl)phenyl]methyl]urea is CN(C)c1ccc(CCCNC(=O)NCc2ccccc2CO)cc1.
What is the InChIKey of 1-[3-[4-(dimethylamino)phenyl]propyl]-3-[[2-(hydroxymethyl)phenyl]methyl]urea?
The InChIKey is UJIDJIOJHWVFET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2/c1-23(2)19-11-9-16(10-12-19)6-5-13-21-20(25)22-14-17-7-3-4-8-18(17)15-24/h3-4,7-12,24H,5-6,13-15H2,1-2H3,(H2,21,22,25).
What are the key properties of 1-[3-[4-(dimethylamino)phenyl]propyl]-3-[[2-(hydroxymethyl)phenyl]methyl]urea?
1-[3-[4-(dimethylamino)phenyl]propyl]-3-[[2-(hydroxymethyl)phenyl]methyl]urea has a molecular weight of 341.46 g/mol, XLogP of 2.68, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(dimethylamino)phenyl]propyl]-3-[[2-(hydroxymethyl)phenyl]methyl]urea is sourced from PubChem (CID 110924358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).