1-[4-(4-amino-3-fluorophenoxy)phenyl]-3-pentylurea

C18H22FN3O2 — CID 69189342

IUPAC1-[4-(4-amino-3-fluorophenoxy)phenyl]-3-pentylurea
SMILESCCCCCNC(=O)Nc1ccc(Oc2ccc(N)c(F)c2)cc1
InChIInChI=1S/C18H22FN3O2/c1-2-3-4-11-21-18(23)22-13-5-7-14(8-6-13)24-15-9-10-17(20)16(19)12-15/h5-10,12H,2-4,11,20H2,1H3,(H2,21,22,23)
InChIKeyALQDPKPUBRGAHT-UHFFFAOYSA-N
MW331.39 g/mol
LogP4.51
Rot. Bonds7

About 1-[4-(4-amino-3-fluorophenoxy)phenyl]-3-pentylurea

1-[4-(4-amino-3-fluorophenoxy)phenyl]-3-pentylurea (PubChem CID 69189342) has the molecular formula C18H22FN3O2 and a molecular weight of 331.39 g/mol. Its IUPAC name is 1-[4-(4-amino-3-fluorophenoxy)phenyl]-3-pentylurea.

Molecular Properties

Compound Name1-[4-(4-amino-3-fluorophenoxy)phenyl]-3-pentylurea
PubChem CID69189342
Molecular FormulaC18H22FN3O2
Molecular Weight331.39 g/mol
Exact Mass331.17
IUPAC Name1-[4-(4-amino-3-fluorophenoxy)phenyl]-3-pentylurea
SMILESCCCCCNC(=O)Nc1ccc(Oc2ccc(N)c(F)c2)cc1
InChIInChI=1S/C18H22FN3O2/c1-2-3-4-11-21-18(23)22-13-5-7-14(8-6-13)24-15-9-10-17(20)16(19)12-15/h5-10,12H,2-4,11,20H2,1H3,(H2,21,22,23)
InChIKeyALQDPKPUBRGAHT-UHFFFAOYSA-N
XLogP4.51
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[4-(4-hydroxyphenoxy)phenoxy]phenyl]-3-octadecylurea
CID 18183904
1-dodecyl-3-(4-methoxyphenyl)urea
CID 172727415
1-(4-fluorophenyl)-3-octadecylurea
CID 4518520
1-[4-(4-aminophenoxy)-3-(trifluoromethyl)phenyl]-3-pentylurea
CID 69190108
1-(4-chlorophenyl)-3-undecylurea
CID 3711116
1-[4-(2-methoxyethoxy)phenyl]-3-pentylurea
CID 47202619
2-(4-aminophenoxy)-N-methyl-5-(pentylcarbamoylamino)benzamide
CID 69144245
1-(4-aminophenyl)-3-butylurea
CID 28785616
2-fluoro-4-(pentylcarbamoylamino)benzoic acid
CID 107795733
1-(4-amino-3-methoxyphenyl)-3-butylurea
CID 61241787
1-(4-methylsulfanylphenyl)-3-pentylurea
CID 21064485
1-dodecyl-3-phenylurea
CID 3697946

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-amino-3-fluorophenoxy)phenyl]-3-pentylurea?
The IUPAC name of 1-[4-(4-amino-3-fluorophenoxy)phenyl]-3-pentylurea (CID 69189342) is 1-[4-(4-amino-3-fluorophenoxy)phenyl]-3-pentylurea.
What is the SMILES notation for 1-[4-(4-amino-3-fluorophenoxy)phenyl]-3-pentylurea?
The canonical SMILES for 1-[4-(4-amino-3-fluorophenoxy)phenyl]-3-pentylurea is CCCCCNC(=O)Nc1ccc(Oc2ccc(N)c(F)c2)cc1.
What is the InChIKey of 1-[4-(4-amino-3-fluorophenoxy)phenyl]-3-pentylurea?
The InChIKey is ALQDPKPUBRGAHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O2/c1-2-3-4-11-21-18(23)22-13-5-7-14(8-6-13)24-15-9-10-17(20)16(19)12-15/h5-10,12H,2-4,11,20H2,1H3,(H2,21,22,23).
What are the key properties of 1-[4-(4-amino-3-fluorophenoxy)phenyl]-3-pentylurea?
1-[4-(4-amino-3-fluorophenoxy)phenyl]-3-pentylurea has a molecular weight of 331.39 g/mol, XLogP of 4.51, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-amino-3-fluorophenoxy)phenyl]-3-pentylurea is sourced from PubChem (CID 69189342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).