1-cyclohexyl-3-[3-(2-phenylethynyl)phenyl]urea

C21H22N2O — CID 112825422

IUPAC1-cyclohexyl-3-[3-(2-phenylethynyl)phenyl]urea
SMILESO=C(Nc1cccc(C#Cc2ccccc2)c1)NC1CCCCC1
InChIInChI=1S/C21H22N2O/c24-21(22-19-11-5-2-6-12-19)23-20-13-7-10-18(16-20)15-14-17-8-3-1-4-9-17/h1,3-4,7-10,13,16,19H,2,5-6,11-12H2,(H2,22,23,24)
InChIKeyUYZRVDMERIRNAG-UHFFFAOYSA-N
MW318.42 g/mol
LogP4.54
Rot. Bonds2

About 1-cyclohexyl-3-[3-(2-phenylethynyl)phenyl]urea

1-cyclohexyl-3-[3-(2-phenylethynyl)phenyl]urea (PubChem CID 112825422) has the molecular formula C21H22N2O and a molecular weight of 318.42 g/mol. Its IUPAC name is 1-cyclohexyl-3-[3-(2-phenylethynyl)phenyl]urea.

Molecular Properties

Compound Name1-cyclohexyl-3-[3-(2-phenylethynyl)phenyl]urea
PubChem CID112825422
Molecular FormulaC21H22N2O
Molecular Weight318.42 g/mol
Exact Mass318.17
IUPAC Name1-cyclohexyl-3-[3-(2-phenylethynyl)phenyl]urea
SMILESO=C(Nc1cccc(C#Cc2ccccc2)c1)NC1CCCCC1
InChIInChI=1S/C21H22N2O/c24-21(22-19-11-5-2-6-12-19)23-20-13-7-10-18(16-20)15-14-17-8-3-1-4-9-17/h1,3-4,7-10,13,16,19H,2,5-6,11-12H2,(H2,22,23,24)
InChIKeyUYZRVDMERIRNAG-UHFFFAOYSA-N
XLogP4.54
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(3-cyanoanilino)phenyl]-3-cyclohexylurea
CID 112989973
1-(3-aminophenyl)-3-cyclopentylurea
CID 29267368
1-cyclododecyl-3-(3-methylsulfanylphenyl)urea
CID 17087586
N-[3-(cycloheptylcarbamoylamino)phenyl]propanamide
CID 47033628
2-[3-(cyclohexylcarbamoylamino)phenoxy]acetic acid
CID 61057844
1-(3-tert-butylphenyl)-3-cyclopentylurea
CID 58646048
1-[3-(1-aminoethyl)phenyl]-3-cyclopentylurea
CID 61339811
N-[3-(2-phenylethynyl)phenyl]acetamide
CID 90074626
[3-(cycloheptylcarbamoylamino)phenyl] acetate
CID 108865301
[3-(cyclododecylcarbamoylamino)phenyl] acetate
CID 108865173
1-benzyl-3-[3-(2-phenylethynyl)phenyl]urea
CID 112825541
methyl 3-[2-[3-[(1-cyclopropylpiperidin-4-yl)carbamoylamino]phenyl]ethynyl]benzoate
CID 47040492

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[3-(2-phenylethynyl)phenyl]urea?
The IUPAC name of 1-cyclohexyl-3-[3-(2-phenylethynyl)phenyl]urea (CID 112825422) is 1-cyclohexyl-3-[3-(2-phenylethynyl)phenyl]urea.
What is the SMILES notation for 1-cyclohexyl-3-[3-(2-phenylethynyl)phenyl]urea?
The canonical SMILES for 1-cyclohexyl-3-[3-(2-phenylethynyl)phenyl]urea is O=C(Nc1cccc(C#Cc2ccccc2)c1)NC1CCCCC1.
What is the InChIKey of 1-cyclohexyl-3-[3-(2-phenylethynyl)phenyl]urea?
The InChIKey is UYZRVDMERIRNAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O/c24-21(22-19-11-5-2-6-12-19)23-20-13-7-10-18(16-20)15-14-17-8-3-1-4-9-17/h1,3-4,7-10,13,16,19H,2,5-6,11-12H2,(H2,22,23,24).
What are the key properties of 1-cyclohexyl-3-[3-(2-phenylethynyl)phenyl]urea?
1-cyclohexyl-3-[3-(2-phenylethynyl)phenyl]urea has a molecular weight of 318.42 g/mol, XLogP of 4.54, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[3-(2-phenylethynyl)phenyl]urea is sourced from PubChem (CID 112825422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).