1-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-pentylurea

C16H23FN2O — CID 78885818

IUPAC1-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-pentylurea
SMILESCCCCCNC(=O)NCC1(c2ccc(F)cc2)CC1
InChIInChI=1S/C16H23FN2O/c1-2-3-4-11-18-15(20)19-12-16(9-10-16)13-5-7-14(17)8-6-13/h5-8H,2-4,9-12H2,1H3,(H2,18,19,20)
InChIKeyJQCNYJADICBVED-UHFFFAOYSA-N
MW278.37 g/mol
LogP3.35
Rot. Bonds7

About 1-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-pentylurea

1-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-pentylurea (PubChem CID 78885818) has the molecular formula C16H23FN2O and a molecular weight of 278.37 g/mol. Its IUPAC name is 1-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-pentylurea.

Molecular Properties

Compound Name1-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-pentylurea
PubChem CID78885818
Molecular FormulaC16H23FN2O
Molecular Weight278.37 g/mol
Exact Mass278.18
IUPAC Name1-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-pentylurea
SMILESCCCCCNC(=O)NCC1(c2ccc(F)cc2)CC1
InChIInChI=1S/C16H23FN2O/c1-2-3-4-11-18-15(20)19-12-16(9-10-16)13-5-7-14(17)8-6-13/h5-8H,2-4,9-12H2,1H3,(H2,18,19,20)
InChIKeyJQCNYJADICBVED-UHFFFAOYSA-N
XLogP3.35
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-3-[[1-(4-methylphenyl)cyclopropyl]methyl]urea
CID 113213956
1-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-(3-hydroxybutyl)urea
CID 111337214
1-[(4-fluorophenyl)methyl]-3-pentylurea
CID 38154712
1-butan-2-yl-3-[[1-(4-fluorophenyl)cyclopropyl]methyl]urea
CID 113214285
ethyl 2-[[1-(4-fluorophenyl)cyclopropyl]methylamino]-2-oxoacetate
CID 110481833
1-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-[(4-methylphenyl)methyl]urea
CID 113214301
N-[[1-(4-fluorophenyl)cyclopropyl]methyl]-2-methylpropanamide
CID 42266064
1-[[1-(4-methoxyphenyl)cyclopropyl]methyl]-3-propylurea
CID 113214568
2-amino-N-[[1-(4-fluorophenyl)cyclopropyl]methyl]pentanamide
CID 119293600
1-[[1-(4-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-propylguanidine
CID 111228209
1-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-[2-(4-fluorophenyl)-2-hydroxyethyl]urea
CID 110896199
1-[(4-fluorophenyl)methyl]-3-[[1-(4-methoxyphenyl)cyclopropyl]methyl]urea
CID 113214597

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-pentylurea?
The IUPAC name of 1-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-pentylurea (CID 78885818) is 1-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-pentylurea.
What is the SMILES notation for 1-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-pentylurea?
The canonical SMILES for 1-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-pentylurea is CCCCCNC(=O)NCC1(c2ccc(F)cc2)CC1.
What is the InChIKey of 1-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-pentylurea?
The InChIKey is JQCNYJADICBVED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2O/c1-2-3-4-11-18-15(20)19-12-16(9-10-16)13-5-7-14(17)8-6-13/h5-8H,2-4,9-12H2,1H3,(H2,18,19,20).
What are the key properties of 1-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-pentylurea?
1-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-pentylurea has a molecular weight of 278.37 g/mol, XLogP of 3.35, 7 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-pentylurea is sourced from PubChem (CID 78885818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).