1-[4-(1,3-benzodioxol-5-yloxy)cyclohexyl]-3-[(3-fluorophenyl)methyl]urea

C21H23FN2O4 — CID 175643754

IUPAC1-[4-(1,3-benzodioxol-5-yloxy)cyclohexyl]-3-[(3-fluorophenyl)methyl]urea
SMILESO=C(NCc1cccc(F)c1)NC1CCC(Oc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C21H23FN2O4/c22-15-3-1-2-14(10-15)12-23-21(25)24-16-4-6-17(7-5-16)28-18-8-9-19-20(11-18)27-13-26-19/h1-3,8-11,16-17H,4-7,12-13H2,(H2,23,24,25)
InChIKeyBZWHGZOOSUGIPR-UHFFFAOYSA-N
MW386.42 g/mol
LogP3.74
Rot. Bonds5

About 1-[4-(1,3-benzodioxol-5-yloxy)cyclohexyl]-3-[(3-fluorophenyl)methyl]urea

1-[4-(1,3-benzodioxol-5-yloxy)cyclohexyl]-3-[(3-fluorophenyl)methyl]urea (PubChem CID 175643754) has the molecular formula C21H23FN2O4 and a molecular weight of 386.42 g/mol. Its IUPAC name is 1-[4-(1,3-benzodioxol-5-yloxy)cyclohexyl]-3-[(3-fluorophenyl)methyl]urea.

Molecular Properties

Compound Name1-[4-(1,3-benzodioxol-5-yloxy)cyclohexyl]-3-[(3-fluorophenyl)methyl]urea
PubChem CID175643754
Molecular FormulaC21H23FN2O4
Molecular Weight386.42 g/mol
Exact Mass386.16
IUPAC Name1-[4-(1,3-benzodioxol-5-yloxy)cyclohexyl]-3-[(3-fluorophenyl)methyl]urea
SMILESO=C(NCc1cccc(F)c1)NC1CCC(Oc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C21H23FN2O4/c22-15-3-1-2-14(10-15)12-23-21(25)24-16-4-6-17(7-5-16)28-18-8-9-19-20(11-18)27-13-26-19/h1-3,8-11,16-17H,4-7,12-13H2,(H2,23,24,25)
InChIKeyBZWHGZOOSUGIPR-UHFFFAOYSA-N
XLogP3.74
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.42
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[4-(1,3-benzodioxol-5-yloxy)cyclohexyl]-3-[(3-fluorophenyl)methyl]urea with MolForge

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Related Compounds

1-cyclopropyl-3-[(3-fluorophenyl)methyl]urea
CID 47171959
N-[4-(1,3-benzodioxol-5-yloxy)cyclohexyl]-2-(2,5-dimethoxyphenyl)acetamide
CID 175642322
N-[4-(1,3-benzodioxol-5-yloxy)cyclohexyl]-1,2-oxazole-5-carboxamide
CID 176505408
1-(1,3-benzodioxol-5-ylmethyl)-3-(oxolan-3-yl)urea
CID 115755744
N-[4-(1,3-benzodioxol-5-yloxy)cyclohexyl]-2-cyclopent-2-en-1-ylacetamide
CID 176500485
1-(1,3-benzodioxol-5-ylmethyl)-3-(4-pyrazol-1-ylcyclohexyl)urea
CID 126851744
5-(1,3-benzodioxol-5-yl)-N-[(3-fluorophenyl)methyl]thiophene-2-carboxamide
CID 46083037
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(4-fluorophenyl)methyl]urea
CID 112975116
[4-(ethylcarbamoylamino)cyclohexyl] 3-(3-fluorophenyl)propanoate
CID 86842992
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(3-methylphenyl)methyl]urea
CID 112975114
N-(1,3-benzodioxol-5-ylmethyl)-N'-(3-fluorophenyl)oxamide
CID 3136649
1-[(3-fluorophenyl)methyl]-3-[(3S,4R)-3-hydroxyoxan-4-yl]urea
CID 91768630

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzodioxol-5-yloxy)cyclohexyl]-3-[(3-fluorophenyl)methyl]urea?
The IUPAC name of 1-[4-(1,3-benzodioxol-5-yloxy)cyclohexyl]-3-[(3-fluorophenyl)methyl]urea (CID 175643754) is 1-[4-(1,3-benzodioxol-5-yloxy)cyclohexyl]-3-[(3-fluorophenyl)methyl]urea.
What is the SMILES notation for 1-[4-(1,3-benzodioxol-5-yloxy)cyclohexyl]-3-[(3-fluorophenyl)methyl]urea?
The canonical SMILES for 1-[4-(1,3-benzodioxol-5-yloxy)cyclohexyl]-3-[(3-fluorophenyl)methyl]urea is O=C(NCc1cccc(F)c1)NC1CCC(Oc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1-[4-(1,3-benzodioxol-5-yloxy)cyclohexyl]-3-[(3-fluorophenyl)methyl]urea?
The InChIKey is BZWHGZOOSUGIPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O4/c22-15-3-1-2-14(10-15)12-23-21(25)24-16-4-6-17(7-5-16)28-18-8-9-19-20(11-18)27-13-26-19/h1-3,8-11,16-17H,4-7,12-13H2,(H2,23,24,25).
What are the key properties of 1-[4-(1,3-benzodioxol-5-yloxy)cyclohexyl]-3-[(3-fluorophenyl)methyl]urea?
1-[4-(1,3-benzodioxol-5-yloxy)cyclohexyl]-3-[(3-fluorophenyl)methyl]urea has a molecular weight of 386.42 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzodioxol-5-yloxy)cyclohexyl]-3-[(3-fluorophenyl)methyl]urea is sourced from PubChem (CID 175643754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).