1-[2-[di(propan-2-yl)amino]ethyl]-3-[(4-fluorophenyl)methyl]urea

C16H26FN3O — CID 4991035

IUPAC1-[2-[di(propan-2-yl)amino]ethyl]-3-[(4-fluorophenyl)methyl]urea
SMILESCC(C)N(CCNC(=O)NCc1ccc(F)cc1)C(C)C
InChIInChI=1S/C16H26FN3O/c1-12(2)20(13(3)4)10-9-18-16(21)19-11-14-5-7-15(17)8-6-14/h5-8,12-13H,9-11H2,1-4H3,(H2,18,19,21)
InChIKeyHZRVQSHPWZLNJO-UHFFFAOYSA-N
MW295.40 g/mol
LogP2.74
Rot. Bonds7

About 1-[2-[di(propan-2-yl)amino]ethyl]-3-[(4-fluorophenyl)methyl]urea

1-[2-[di(propan-2-yl)amino]ethyl]-3-[(4-fluorophenyl)methyl]urea (PubChem CID 4991035) has the molecular formula C16H26FN3O and a molecular weight of 295.40 g/mol. Its IUPAC name is 1-[2-[di(propan-2-yl)amino]ethyl]-3-[(4-fluorophenyl)methyl]urea.

Molecular Properties

Compound Name1-[2-[di(propan-2-yl)amino]ethyl]-3-[(4-fluorophenyl)methyl]urea
PubChem CID4991035
Molecular FormulaC16H26FN3O
Molecular Weight295.40 g/mol
Exact Mass295.21
IUPAC Name1-[2-[di(propan-2-yl)amino]ethyl]-3-[(4-fluorophenyl)methyl]urea
SMILESCC(C)N(CCNC(=O)NCc1ccc(F)cc1)C(C)C
InChIInChI=1S/C16H26FN3O/c1-12(2)20(13(3)4)10-9-18-16(21)19-11-14-5-7-15(17)8-6-14/h5-8,12-13H,9-11H2,1-4H3,(H2,18,19,21)
InChIKeyHZRVQSHPWZLNJO-UHFFFAOYSA-N
XLogP2.74
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[di(propan-2-yl)amino]ethyl]-3-[(4-fluorophenyl)methyl]urea?
The IUPAC name of 1-[2-[di(propan-2-yl)amino]ethyl]-3-[(4-fluorophenyl)methyl]urea (CID 4991035) is 1-[2-[di(propan-2-yl)amino]ethyl]-3-[(4-fluorophenyl)methyl]urea.
What is the SMILES notation for 1-[2-[di(propan-2-yl)amino]ethyl]-3-[(4-fluorophenyl)methyl]urea?
The canonical SMILES for 1-[2-[di(propan-2-yl)amino]ethyl]-3-[(4-fluorophenyl)methyl]urea is CC(C)N(CCNC(=O)NCc1ccc(F)cc1)C(C)C.
What is the InChIKey of 1-[2-[di(propan-2-yl)amino]ethyl]-3-[(4-fluorophenyl)methyl]urea?
The InChIKey is HZRVQSHPWZLNJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26FN3O/c1-12(2)20(13(3)4)10-9-18-16(21)19-11-14-5-7-15(17)8-6-14/h5-8,12-13H,9-11H2,1-4H3,(H2,18,19,21).
What are the key properties of 1-[2-[di(propan-2-yl)amino]ethyl]-3-[(4-fluorophenyl)methyl]urea?
1-[2-[di(propan-2-yl)amino]ethyl]-3-[(4-fluorophenyl)methyl]urea has a molecular weight of 295.40 g/mol, XLogP of 2.74, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[di(propan-2-yl)amino]ethyl]-3-[(4-fluorophenyl)methyl]urea is sourced from PubChem (CID 4991035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).