1-[3-[benzyl(methyl)amino]propyl]-3-(2,2,2-trifluoroethyl)urea

C14H20F3N3O — CID 115582781

IUPAC1-[3-[benzyl(methyl)amino]propyl]-3-(2,2,2-trifluoroethyl)urea
SMILESCN(CCCNC(=O)NCC(F)(F)F)Cc1ccccc1
InChIInChI=1S/C14H20F3N3O/c1-20(10-12-6-3-2-4-7-12)9-5-8-18-13(21)19-11-14(15,16)17/h2-4,6-7H,5,8-11H2,1H3,(H2,18,19,21)
InChIKeyWXHDKEKLYGVVFD-UHFFFAOYSA-N
MW303.33 g/mol
LogP2.37
Rot. Bonds7

About 1-[3-[benzyl(methyl)amino]propyl]-3-(2,2,2-trifluoroethyl)urea

1-[3-[benzyl(methyl)amino]propyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 115582781) has the molecular formula C14H20F3N3O and a molecular weight of 303.33 g/mol. Its IUPAC name is 1-[3-[benzyl(methyl)amino]propyl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-[3-[benzyl(methyl)amino]propyl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID115582781
Molecular FormulaC14H20F3N3O
Molecular Weight303.33 g/mol
Exact Mass303.16
IUPAC Name1-[3-[benzyl(methyl)amino]propyl]-3-(2,2,2-trifluoroethyl)urea
SMILESCN(CCCNC(=O)NCC(F)(F)F)Cc1ccccc1
InChIInChI=1S/C14H20F3N3O/c1-20(10-12-6-3-2-4-7-12)9-5-8-18-13(21)19-11-14(15,16)17/h2-4,6-7H,5,8-11H2,1H3,(H2,18,19,21)
InChIKeyWXHDKEKLYGVVFD-UHFFFAOYSA-N
XLogP2.37
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.33
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[benzyl(methyl)amino]propyl]-2,2,2-trifluoroacetamide
CID 62490939
1-[3-[benzyl(methyl)amino]propyl]-3-tert-butylurea
CID 115573375
3-[3-[benzyl(methyl)amino]propylcarbamoylamino]-4,4-dimethylpentanoic acid
CID 113340772
N-[3-[benzyl(methyl)amino]propyl]-2-methyl-2-phenylpropanamide
CID 46532557
N-[3-[benzyl(methyl)amino]propyl]-2-fluorobenzamide
CID 110444087
1-[3-[benzyl(methyl)amino]propyl]-3-(4-chlorophenyl)urea
CID 46647437
2-amino-N-[3-[benzyl(methyl)amino]propyl]acetamide;dihydrochloride
CID 119835671
N-[3-[benzyl(methyl)amino]propyl]-2-methyl-3-(methylamino)propanamide;dihydrochloride
CID 119835669
N-[3-[3-[benzyl(methyl)amino]propylamino]-3-oxopropyl]benzamide
CID 41306011
(2S)-2-amino-N-[3-[benzyl(methyl)amino]propyl]-3,3-dimethylbutanamide;dihydrochloride
CID 119835665
1-[4-[(4-fluorophenyl)methyl-methylamino]butyl]-3-phenylurea
CID 11674321
tert-butyl N-[3-[3-[benzyl(methyl)amino]propylamino]propyl]carbamate
CID 130163649

Frequently Asked Questions

What is the IUPAC name of 1-[3-[benzyl(methyl)amino]propyl]-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-[3-[benzyl(methyl)amino]propyl]-3-(2,2,2-trifluoroethyl)urea (CID 115582781) is 1-[3-[benzyl(methyl)amino]propyl]-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-[3-[benzyl(methyl)amino]propyl]-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-[3-[benzyl(methyl)amino]propyl]-3-(2,2,2-trifluoroethyl)urea is CN(CCCNC(=O)NCC(F)(F)F)Cc1ccccc1.
What is the InChIKey of 1-[3-[benzyl(methyl)amino]propyl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is WXHDKEKLYGVVFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3N3O/c1-20(10-12-6-3-2-4-7-12)9-5-8-18-13(21)19-11-14(15,16)17/h2-4,6-7H,5,8-11H2,1H3,(H2,18,19,21).
What are the key properties of 1-[3-[benzyl(methyl)amino]propyl]-3-(2,2,2-trifluoroethyl)urea?
1-[3-[benzyl(methyl)amino]propyl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 303.33 g/mol, XLogP of 2.37, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[benzyl(methyl)amino]propyl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 115582781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).