1-cyclohexyl-3-[2-(3-phenoxyphenyl)propanoylamino]urea

C22H27N3O3 — CID 59051880

IUPAC1-cyclohexyl-3-[2-(3-phenoxyphenyl)propanoylamino]urea
SMILESCC(C(=O)NNC(=O)NC1CCCCC1)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C22H27N3O3/c1-16(21(26)24-25-22(27)23-18-10-4-2-5-11-18)17-9-8-14-20(15-17)28-19-12-6-3-7-13-19/h3,6-9,12-16,18H,2,4-5,10-11H2,1H3,(H,24,26)(H2,23,25,27)
InChIKeyPKHFXVUUABLKDC-UHFFFAOYSA-N
MW381.48 g/mol
LogP4.25
Rot. Bonds5

About 1-cyclohexyl-3-[2-(3-phenoxyphenyl)propanoylamino]urea

1-cyclohexyl-3-[2-(3-phenoxyphenyl)propanoylamino]urea (PubChem CID 59051880) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is 1-cyclohexyl-3-[2-(3-phenoxyphenyl)propanoylamino]urea.

Molecular Properties

Compound Name1-cyclohexyl-3-[2-(3-phenoxyphenyl)propanoylamino]urea
PubChem CID59051880
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Name1-cyclohexyl-3-[2-(3-phenoxyphenyl)propanoylamino]urea
SMILESCC(C(=O)NNC(=O)NC1CCCCC1)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C22H27N3O3/c1-16(21(26)24-25-22(27)23-18-10-4-2-5-11-18)17-9-8-14-20(15-17)28-19-12-6-3-7-13-19/h3,6-9,12-16,18H,2,4-5,10-11H2,1H3,(H,24,26)(H2,23,25,27)
InChIKeyPKHFXVUUABLKDC-UHFFFAOYSA-N
XLogP4.25
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[2-(3-phenoxyphenyl)propanoylamino]urea?
The IUPAC name of 1-cyclohexyl-3-[2-(3-phenoxyphenyl)propanoylamino]urea (CID 59051880) is 1-cyclohexyl-3-[2-(3-phenoxyphenyl)propanoylamino]urea.
What is the SMILES notation for 1-cyclohexyl-3-[2-(3-phenoxyphenyl)propanoylamino]urea?
The canonical SMILES for 1-cyclohexyl-3-[2-(3-phenoxyphenyl)propanoylamino]urea is CC(C(=O)NNC(=O)NC1CCCCC1)c1cccc(Oc2ccccc2)c1.
What is the InChIKey of 1-cyclohexyl-3-[2-(3-phenoxyphenyl)propanoylamino]urea?
The InChIKey is PKHFXVUUABLKDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-16(21(26)24-25-22(27)23-18-10-4-2-5-11-18)17-9-8-14-20(15-17)28-19-12-6-3-7-13-19/h3,6-9,12-16,18H,2,4-5,10-11H2,1H3,(H,24,26)(H2,23,25,27).
What are the key properties of 1-cyclohexyl-3-[2-(3-phenoxyphenyl)propanoylamino]urea?
1-cyclohexyl-3-[2-(3-phenoxyphenyl)propanoylamino]urea has a molecular weight of 381.48 g/mol, XLogP of 4.25, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[2-(3-phenoxyphenyl)propanoylamino]urea is sourced from PubChem (CID 59051880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).