1,1-diethyl-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)urea

C15H22FN3O — CID 47264836

IUPAC1,1-diethyl-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)urea
SMILESCCN(CC)C(=O)Nc1ccc(N2CCCC2)c(F)c1
InChIInChI=1S/C15H22FN3O/c1-3-18(4-2)15(20)17-12-7-8-14(13(16)11-12)19-9-5-6-10-19/h7-8,11H,3-6,9-10H2,1-2H3,(H,17,20)
InChIKeyCJZOAEBUNLLUBT-UHFFFAOYSA-N
MW279.36 g/mol
LogP3.30
Rot. Bonds4

About 1,1-diethyl-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)urea

1,1-diethyl-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)urea (PubChem CID 47264836) has the molecular formula C15H22FN3O and a molecular weight of 279.36 g/mol. Its IUPAC name is 1,1-diethyl-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)urea.

Molecular Properties

Compound Name1,1-diethyl-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)urea
PubChem CID47264836
Molecular FormulaC15H22FN3O
Molecular Weight279.36 g/mol
Exact Mass279.17
IUPAC Name1,1-diethyl-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)urea
SMILESCCN(CC)C(=O)Nc1ccc(N2CCCC2)c(F)c1
InChIInChI=1S/C15H22FN3O/c1-3-18(4-2)15(20)17-12-7-8-14(13(16)11-12)19-9-5-6-10-19/h7-8,11H,3-6,9-10H2,1-2H3,(H,17,20)
InChIKeyCJZOAEBUNLLUBT-UHFFFAOYSA-N
XLogP3.30
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-butyl-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-1-(2-hydroxyethyl)urea
CID 110896952
N-[4-(azepan-1-yl)-3-fluorophenyl]acetamide
CID 155741497
N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3-oxobutanamide
CID 54867208
(2S)-2-amino-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)butanamide
CID 79024792
methyl N-(3-fluoro-4-piperidin-1-ylphenyl)carbamate
CID 90707355
N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-2,2-dimethylpropanamide
CID 47311900
5-[(3,4-difluorophenyl)carbamoylamino]-N,N-diethyl-2-piperidin-1-ylbenzamide
CID 1067019
1,1-diethyl-3-(3-fluoro-4-hydroxyphenyl)urea
CID 79161967
2,2,2-trifluoro-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)acetamide
CID 62729167
N-(3-fluoro-4-pyrrolidin-1-ylphenyl)cyclopropanecarboxamide
CID 47311897
1-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3-(2-methylpropyl)urea
CID 47264829
N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-2-(prop-2-ynylamino)acetamide
CID 79286665

Frequently Asked Questions

What is the IUPAC name of 1,1-diethyl-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)urea?
The IUPAC name of 1,1-diethyl-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)urea (CID 47264836) is 1,1-diethyl-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)urea.
What is the SMILES notation for 1,1-diethyl-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)urea?
The canonical SMILES for 1,1-diethyl-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)urea is CCN(CC)C(=O)Nc1ccc(N2CCCC2)c(F)c1.
What is the InChIKey of 1,1-diethyl-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)urea?
The InChIKey is CJZOAEBUNLLUBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FN3O/c1-3-18(4-2)15(20)17-12-7-8-14(13(16)11-12)19-9-5-6-10-19/h7-8,11H,3-6,9-10H2,1-2H3,(H,17,20).
What are the key properties of 1,1-diethyl-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)urea?
1,1-diethyl-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)urea has a molecular weight of 279.36 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethyl-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)urea is sourced from PubChem (CID 47264836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).