1-cyclopropyl-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-1-(4-hydroxybutyl)urea

C18H26FN3O2 — CID 111754705

IUPAC1-cyclopropyl-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-1-(4-hydroxybutyl)urea
SMILESO=C(Nc1ccc(N2CCCC2)c(F)c1)N(CCCCO)C1CC1
InChIInChI=1S/C18H26FN3O2/c19-16-13-14(5-8-17(16)21-9-1-2-10-21)20-18(24)22(15-6-7-15)11-3-4-12-23/h5,8,13,15,23H,1-4,6-7,9-12H2,(H,20,24)
InChIKeyXXCVQJZFZYLTMB-UHFFFAOYSA-N
MW335.42 g/mol
LogP3.19
Rot. Bonds7

About 1-cyclopropyl-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-1-(4-hydroxybutyl)urea

1-cyclopropyl-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-1-(4-hydroxybutyl)urea (PubChem CID 111754705) has the molecular formula C18H26FN3O2 and a molecular weight of 335.42 g/mol. Its IUPAC name is 1-cyclopropyl-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-1-(4-hydroxybutyl)urea.

Molecular Properties

Compound Name1-cyclopropyl-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-1-(4-hydroxybutyl)urea
PubChem CID111754705
Molecular FormulaC18H26FN3O2
Molecular Weight335.42 g/mol
Exact Mass335.20
IUPAC Name1-cyclopropyl-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-1-(4-hydroxybutyl)urea
SMILESO=C(Nc1ccc(N2CCCC2)c(F)c1)N(CCCCO)C1CC1
InChIInChI=1S/C18H26FN3O2/c19-16-13-14(5-8-17(16)21-9-1-2-10-21)20-18(24)22(15-6-7-15)11-3-4-12-23/h5,8,13,15,23H,1-4,6-7,9-12H2,(H,20,24)
InChIKeyXXCVQJZFZYLTMB-UHFFFAOYSA-N
XLogP3.19
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.42
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-1-(2-hydroxyethyl)urea
CID 110896952
1,1-diethyl-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)urea
CID 47264836
N-(3-fluoro-4-pyrrolidin-1-ylphenyl)cyclopropanecarboxamide
CID 47311897
3-(4-chloro-2-fluorophenyl)-1-cyclopropyl-1-(4-hydroxybutyl)urea
CID 111754289
1-cyclopropyl-3-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-1-(2-hydroxyethyl)urea
CID 110896865
1-cyclopropyl-1-(4-hydroxybutyl)-3-(2-pyrrolidin-1-yl-3-pyridinyl)urea
CID 111722528
N-[4-(azepan-1-yl)-3-fluorophenyl]acetamide
CID 155741497
N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111443142
1-cyclopropyl-1-(4-hydroxybutyl)-3-(4-methoxyphenyl)urea
CID 111430067
N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3-oxobutanamide
CID 54867208
2,2,2-trifluoro-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)acetamide
CID 62729167
5-[[butyl(cyclopropyl)carbamoyl]amino]-2-fluorobenzoic acid
CID 61442800

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-1-(4-hydroxybutyl)urea?
The IUPAC name of 1-cyclopropyl-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-1-(4-hydroxybutyl)urea (CID 111754705) is 1-cyclopropyl-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-1-(4-hydroxybutyl)urea.
What is the SMILES notation for 1-cyclopropyl-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-1-(4-hydroxybutyl)urea?
The canonical SMILES for 1-cyclopropyl-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-1-(4-hydroxybutyl)urea is O=C(Nc1ccc(N2CCCC2)c(F)c1)N(CCCCO)C1CC1.
What is the InChIKey of 1-cyclopropyl-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-1-(4-hydroxybutyl)urea?
The InChIKey is XXCVQJZFZYLTMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26FN3O2/c19-16-13-14(5-8-17(16)21-9-1-2-10-21)20-18(24)22(15-6-7-15)11-3-4-12-23/h5,8,13,15,23H,1-4,6-7,9-12H2,(H,20,24).
What are the key properties of 1-cyclopropyl-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-1-(4-hydroxybutyl)urea?
1-cyclopropyl-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-1-(4-hydroxybutyl)urea has a molecular weight of 335.42 g/mol, XLogP of 3.19, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-1-(4-hydroxybutyl)urea is sourced from PubChem (CID 111754705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).