1-[2-[butan-2-yl(methyl)amino]ethyl]-3-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]urea

C16H24F3N3O2 — CID 109389958

IUPAC1-[2-[butan-2-yl(methyl)amino]ethyl]-3-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]urea
SMILESCCC(C)N(C)CCNC(=O)NC(CO)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C16H24F3N3O2/c1-4-10(2)22(3)6-5-20-16(24)21-14(9-23)11-7-12(17)15(19)13(18)8-11/h7-8,10,14,23H,4-6,9H2,1-3H3,(H2,20,21,24)
InChIKeyMETBGVLZMIHIGZ-UHFFFAOYSA-N
MW347.38 g/mol
LogP2.17
Rot. Bonds8

About 1-[2-[butan-2-yl(methyl)amino]ethyl]-3-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]urea

1-[2-[butan-2-yl(methyl)amino]ethyl]-3-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]urea (PubChem CID 109389958) has the molecular formula C16H24F3N3O2 and a molecular weight of 347.38 g/mol. Its IUPAC name is 1-[2-[butan-2-yl(methyl)amino]ethyl]-3-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]urea.

Molecular Properties

Compound Name1-[2-[butan-2-yl(methyl)amino]ethyl]-3-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]urea
PubChem CID109389958
Molecular FormulaC16H24F3N3O2
Molecular Weight347.38 g/mol
Exact Mass347.18
IUPAC Name1-[2-[butan-2-yl(methyl)amino]ethyl]-3-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]urea
SMILESCCC(C)N(C)CCNC(=O)NC(CO)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C16H24F3N3O2/c1-4-10(2)22(3)6-5-20-16(24)21-14(9-23)11-7-12(17)15(19)13(18)8-11/h7-8,10,14,23H,4-6,9H2,1-3H3,(H2,20,21,24)
InChIKeyMETBGVLZMIHIGZ-UHFFFAOYSA-N
XLogP2.17
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[butan-2-yl(methyl)amino]ethyl]-3-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]urea?
The IUPAC name of 1-[2-[butan-2-yl(methyl)amino]ethyl]-3-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]urea (CID 109389958) is 1-[2-[butan-2-yl(methyl)amino]ethyl]-3-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]urea.
What is the SMILES notation for 1-[2-[butan-2-yl(methyl)amino]ethyl]-3-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]urea?
The canonical SMILES for 1-[2-[butan-2-yl(methyl)amino]ethyl]-3-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]urea is CCC(C)N(C)CCNC(=O)NC(CO)c1cc(F)c(F)c(F)c1.
What is the InChIKey of 1-[2-[butan-2-yl(methyl)amino]ethyl]-3-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]urea?
The InChIKey is METBGVLZMIHIGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F3N3O2/c1-4-10(2)22(3)6-5-20-16(24)21-14(9-23)11-7-12(17)15(19)13(18)8-11/h7-8,10,14,23H,4-6,9H2,1-3H3,(H2,20,21,24).
What are the key properties of 1-[2-[butan-2-yl(methyl)amino]ethyl]-3-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]urea?
1-[2-[butan-2-yl(methyl)amino]ethyl]-3-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]urea has a molecular weight of 347.38 g/mol, XLogP of 2.17, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[butan-2-yl(methyl)amino]ethyl]-3-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]urea is sourced from PubChem (CID 109389958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).