1-butyl-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-1-(2-hydroxyethyl)urea

C17H26FN3O2 — CID 110896952

IUPAC1-butyl-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-1-(2-hydroxyethyl)urea
SMILESCCCCN(CCO)C(=O)Nc1ccc(N2CCCC2)c(F)c1
InChIInChI=1S/C17H26FN3O2/c1-2-3-8-21(11-12-22)17(23)19-14-6-7-16(15(18)13-14)20-9-4-5-10-20/h6-7,13,22H,2-5,8-12H2,1H3,(H,19,23)
InChIKeyPVCCQBATSLVPRX-UHFFFAOYSA-N
MW323.41 g/mol
LogP3.05
Rot. Bonds7

About 1-butyl-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-1-(2-hydroxyethyl)urea

1-butyl-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-1-(2-hydroxyethyl)urea (PubChem CID 110896952) has the molecular formula C17H26FN3O2 and a molecular weight of 323.41 g/mol. Its IUPAC name is 1-butyl-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-1-(2-hydroxyethyl)urea.

Molecular Properties

Compound Name1-butyl-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-1-(2-hydroxyethyl)urea
PubChem CID110896952
Molecular FormulaC17H26FN3O2
Molecular Weight323.41 g/mol
Exact Mass323.20
IUPAC Name1-butyl-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-1-(2-hydroxyethyl)urea
SMILESCCCCN(CCO)C(=O)Nc1ccc(N2CCCC2)c(F)c1
InChIInChI=1S/C17H26FN3O2/c1-2-3-8-21(11-12-22)17(23)19-14-6-7-16(15(18)13-14)20-9-4-5-10-20/h6-7,13,22H,2-5,8-12H2,1H3,(H,19,23)
InChIKeyPVCCQBATSLVPRX-UHFFFAOYSA-N
XLogP3.05
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,1-diethyl-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)urea
CID 47264836
1-butyl-3-(3-fluoro-4-methylsulfanylphenyl)-1-(2-hydroxyethyl)urea
CID 111475389
3-[3-(azepan-1-yl)phenyl]-1-butyl-1-(2-hydroxyethyl)urea
CID 111453660
1-cyclopropyl-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-1-(4-hydroxybutyl)urea
CID 111754705
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
3-(3,5-difluorophenyl)-1-(2-hydroxyethyl)-1-pentylurea
CID 111120524
2-amino-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-2-methylpentanamide
CID 60928269
3-(4-cyclopentyloxy-3-fluorophenyl)-1-(2-hydroxyethyl)-1-propylurea
CID 111475508

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-1-(2-hydroxyethyl)urea?
The IUPAC name of 1-butyl-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-1-(2-hydroxyethyl)urea (CID 110896952) is 1-butyl-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-1-(2-hydroxyethyl)urea.
What is the SMILES notation for 1-butyl-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-1-(2-hydroxyethyl)urea?
The canonical SMILES for 1-butyl-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-1-(2-hydroxyethyl)urea is CCCCN(CCO)C(=O)Nc1ccc(N2CCCC2)c(F)c1.
What is the InChIKey of 1-butyl-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-1-(2-hydroxyethyl)urea?
The InChIKey is PVCCQBATSLVPRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26FN3O2/c1-2-3-8-21(11-12-22)17(23)19-14-6-7-16(15(18)13-14)20-9-4-5-10-20/h6-7,13,22H,2-5,8-12H2,1H3,(H,19,23).
What are the key properties of 1-butyl-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-1-(2-hydroxyethyl)urea?
1-butyl-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-1-(2-hydroxyethyl)urea has a molecular weight of 323.41 g/mol, XLogP of 3.05, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-1-(2-hydroxyethyl)urea is sourced from PubChem (CID 110896952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).