3-[3-(3-fluorophenyl)propyl]-1-methyl-1-[(1S)-1-pyridin-3-ylethyl]urea

C18H22FN3O — CID 95264423

IUPAC3-[3-(3-fluorophenyl)propyl]-1-methyl-1-[(1S)-1-pyridin-3-ylethyl]urea
SMILESC[C@@H](c1cccnc1)N(C)C(=O)NCCCc1cccc(F)c1
InChIInChI=1S/C18H22FN3O/c1-14(16-8-5-10-20-13-16)22(2)18(23)21-11-4-7-15-6-3-9-17(19)12-15/h3,5-6,8-10,12-14H,4,7,11H2,1-2H3,(H,21,23)/t14-/m0/s1
InChIKeyHVRDLSQRPZNVIK-AWEZNQCLSA-N
MW315.39 g/mol
LogP3.56
Rot. Bonds6

About 3-[3-(3-fluorophenyl)propyl]-1-methyl-1-[(1S)-1-pyridin-3-ylethyl]urea

3-[3-(3-fluorophenyl)propyl]-1-methyl-1-[(1S)-1-pyridin-3-ylethyl]urea (PubChem CID 95264423) has the molecular formula C18H22FN3O and a molecular weight of 315.39 g/mol. Its IUPAC name is 3-[3-(3-fluorophenyl)propyl]-1-methyl-1-[(1S)-1-pyridin-3-ylethyl]urea.

Molecular Properties

Compound Name3-[3-(3-fluorophenyl)propyl]-1-methyl-1-[(1S)-1-pyridin-3-ylethyl]urea
PubChem CID95264423
Molecular FormulaC18H22FN3O
Molecular Weight315.39 g/mol
Exact Mass315.17
IUPAC Name3-[3-(3-fluorophenyl)propyl]-1-methyl-1-[(1S)-1-pyridin-3-ylethyl]urea
SMILESC[C@@H](c1cccnc1)N(C)C(=O)NCCCc1cccc(F)c1
InChIInChI=1S/C18H22FN3O/c1-14(16-8-5-10-20-13-16)22(2)18(23)21-11-4-7-15-6-3-9-17(19)12-15/h3,5-6,8-10,12-14H,4,7,11H2,1-2H3,(H,21,23)/t14-/m0/s1
InChIKeyHVRDLSQRPZNVIK-AWEZNQCLSA-N
XLogP3.56
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(3-hydroxyphenyl)ethyl]-1-methyl-1-[(1S)-1-pyridin-3-ylethyl]urea
CID 95762797
3-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-1-methyl-1-(1-pyridin-3-ylethyl)urea
CID 71972562
1-methyl-3-[3-(pyridin-3-ylamino)propyl]-1-(1-pyridin-4-ylethyl)urea
CID 122569143
1-methyl-1-(1-pyridin-3-ylpropyl)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]urea
CID 119059626
3-[2-[(3-chloro-2-pyridinyl)oxy]ethyl]-1-methyl-1-[(1S)-1-pyridin-3-ylethyl]urea
CID 97089202
3-[2-(2,4-difluorophenyl)ethyl]-1-ethyl-1-[(1R)-1-pyridin-3-ylethyl]urea
CID 95628763
1-methyl-3-[2-(1-phenylpyrazol-3-yl)ethyl]-1-[(1R)-1-pyridin-3-ylethyl]urea
CID 95316390
3-[2,6-di(propan-2-yl)phenyl]-1-methyl-1-[(1S)-1-pyridin-3-ylethyl]urea
CID 95239166
2-(3-bromophenyl)-N-methyl-N-[(1R)-1-pyridin-3-ylethyl]acetamide
CID 95690418
2-[2-[2-(3-fluorophenyl)ethylamino]-6-[2-hydroxypropyl(methyl)amino]-3-pyridinyl]-2-pyridin-3-ylacetamide
CID 67197967
2-[2-(3-fluorophenyl)ethylcarbamoyl-propan-2-ylamino]acetic acid
CID 61202292
5-chloro-2-fluoro-N-methyl-N-(1-pyridin-3-ylethyl)benzamide
CID 77080919

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-fluorophenyl)propyl]-1-methyl-1-[(1S)-1-pyridin-3-ylethyl]urea?
The IUPAC name of 3-[3-(3-fluorophenyl)propyl]-1-methyl-1-[(1S)-1-pyridin-3-ylethyl]urea (CID 95264423) is 3-[3-(3-fluorophenyl)propyl]-1-methyl-1-[(1S)-1-pyridin-3-ylethyl]urea.
What is the SMILES notation for 3-[3-(3-fluorophenyl)propyl]-1-methyl-1-[(1S)-1-pyridin-3-ylethyl]urea?
The canonical SMILES for 3-[3-(3-fluorophenyl)propyl]-1-methyl-1-[(1S)-1-pyridin-3-ylethyl]urea is C[C@@H](c1cccnc1)N(C)C(=O)NCCCc1cccc(F)c1.
What is the InChIKey of 3-[3-(3-fluorophenyl)propyl]-1-methyl-1-[(1S)-1-pyridin-3-ylethyl]urea?
The InChIKey is HVRDLSQRPZNVIK-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H22FN3O/c1-14(16-8-5-10-20-13-16)22(2)18(23)21-11-4-7-15-6-3-9-17(19)12-15/h3,5-6,8-10,12-14H,4,7,11H2,1-2H3,(H,21,23)/t14-/m0/s1.
What are the key properties of 3-[3-(3-fluorophenyl)propyl]-1-methyl-1-[(1S)-1-pyridin-3-ylethyl]urea?
3-[3-(3-fluorophenyl)propyl]-1-methyl-1-[(1S)-1-pyridin-3-ylethyl]urea has a molecular weight of 315.39 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-fluorophenyl)propyl]-1-methyl-1-[(1S)-1-pyridin-3-ylethyl]urea is sourced from PubChem (CID 95264423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).