1-(6-chlorohexyl)-3-[4-(2-phenylethenyl)phenyl]urea

C21H25ClN2O — CID 5240562

IUPAC1-(6-chlorohexyl)-3-[4-(2-phenylethenyl)phenyl]urea
SMILESO=C(NCCCCCCCl)Nc1ccc(C=Cc2ccccc2)cc1
InChIInChI=1S/C21H25ClN2O/c22-16-6-1-2-7-17-23-21(25)24-20-14-12-19(13-15-20)11-10-18-8-4-3-5-9-18/h3-5,8-15H,1-2,6-7,16-17H2,(H2,23,24,25)
InChIKeyAJGSWVNIZUFPGO-UHFFFAOYSA-N
MW356.90 g/mol
LogP5.78
Rot. Bonds9

About 1-(6-chlorohexyl)-3-[4-(2-phenylethenyl)phenyl]urea

1-(6-chlorohexyl)-3-[4-(2-phenylethenyl)phenyl]urea (PubChem CID 5240562) has the molecular formula C21H25ClN2O and a molecular weight of 356.90 g/mol. Its IUPAC name is 1-(6-chlorohexyl)-3-[4-(2-phenylethenyl)phenyl]urea.

Molecular Properties

Compound Name1-(6-chlorohexyl)-3-[4-(2-phenylethenyl)phenyl]urea
PubChem CID5240562
Molecular FormulaC21H25ClN2O
Molecular Weight356.90 g/mol
Exact Mass356.17
IUPAC Name1-(6-chlorohexyl)-3-[4-(2-phenylethenyl)phenyl]urea
SMILESO=C(NCCCCCCCl)Nc1ccc(C=Cc2ccccc2)cc1
InChIInChI=1S/C21H25ClN2O/c22-16-6-1-2-7-17-23-21(25)24-20-14-12-19(13-15-20)11-10-18-8-4-3-5-9-18/h3-5,8-15H,1-2,6-7,16-17H2,(H2,23,24,25)
InChIKeyAJGSWVNIZUFPGO-UHFFFAOYSA-N
XLogP5.78
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.90
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(4-ethenylphenyl)-3-[6-[(4-ethenylphenyl)carbamoylamino]hexyl]urea
CID 11704173
4-(3-chloropropylcarbamoylamino)benzoic acid
CID 127562069
1-dodecyl-3-phenylurea
CID 3697946
1-phenyl-3-(3-phenylprop-2-enyl)urea
CID 67941809
1-(4-phenoxybutyl)-3-phenylurea
CID 19353776
1-(4-chlorobutyl)-3-[3-[[3-(4-chlorobutylcarbamoylamino)phenyl]methyl]phenyl]urea
CID 139954692
3-(phenylcarbamoylamino)propane-1-sulfonic acid
CID 88585167
N-[4-(tetradecylcarbamoylamino)phenyl]benzamide
CID 24820448
1-(2-chloroethyl)-3-[4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]urea
CID 122181272
1-(3-chloropropyl)-3-[4-(2-oxo-1-pyridinyl)phenyl]urea
CID 58787231
N-[4-[(E)-2-phenylethenyl]phenyl]dodecanamide
CID 127035783
2-fluoro-N-[4-[(E)-2-phenylethenyl]phenyl]acetamide
CID 168830160

Frequently Asked Questions

What is the IUPAC name of 1-(6-chlorohexyl)-3-[4-(2-phenylethenyl)phenyl]urea?
The IUPAC name of 1-(6-chlorohexyl)-3-[4-(2-phenylethenyl)phenyl]urea (CID 5240562) is 1-(6-chlorohexyl)-3-[4-(2-phenylethenyl)phenyl]urea.
What is the SMILES notation for 1-(6-chlorohexyl)-3-[4-(2-phenylethenyl)phenyl]urea?
The canonical SMILES for 1-(6-chlorohexyl)-3-[4-(2-phenylethenyl)phenyl]urea is O=C(NCCCCCCCl)Nc1ccc(C=Cc2ccccc2)cc1.
What is the InChIKey of 1-(6-chlorohexyl)-3-[4-(2-phenylethenyl)phenyl]urea?
The InChIKey is AJGSWVNIZUFPGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O/c22-16-6-1-2-7-17-23-21(25)24-20-14-12-19(13-15-20)11-10-18-8-4-3-5-9-18/h3-5,8-15H,1-2,6-7,16-17H2,(H2,23,24,25).
What are the key properties of 1-(6-chlorohexyl)-3-[4-(2-phenylethenyl)phenyl]urea?
1-(6-chlorohexyl)-3-[4-(2-phenylethenyl)phenyl]urea has a molecular weight of 356.90 g/mol, XLogP of 5.78, 9 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chlorohexyl)-3-[4-(2-phenylethenyl)phenyl]urea is sourced from PubChem (CID 5240562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).