1-(3-chlorophenyl)-3-[3-(3-phenylpropoxy)phenyl]urea

C22H21ClN2O2 — CID 17133229

IUPAC1-(3-chlorophenyl)-3-[3-(3-phenylpropoxy)phenyl]urea
SMILESO=C(Nc1cccc(Cl)c1)Nc1cccc(OCCCc2ccccc2)c1
InChIInChI=1S/C22H21ClN2O2/c23-18-10-4-11-19(15-18)24-22(26)25-20-12-5-13-21(16-20)27-14-6-9-17-7-2-1-3-8-17/h1-5,7-8,10-13,15-16H,6,9,14H2,(H2,24,25,26)
InChIKeyXFZSYNWYUPRZHH-UHFFFAOYSA-N
MW380.88 g/mol
LogP6.00
Rot. Bonds7

About 1-(3-chlorophenyl)-3-[3-(3-phenylpropoxy)phenyl]urea

1-(3-chlorophenyl)-3-[3-(3-phenylpropoxy)phenyl]urea (PubChem CID 17133229) has the molecular formula C22H21ClN2O2 and a molecular weight of 380.88 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[3-(3-phenylpropoxy)phenyl]urea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[3-(3-phenylpropoxy)phenyl]urea
PubChem CID17133229
Molecular FormulaC22H21ClN2O2
Molecular Weight380.88 g/mol
Exact Mass380.13
IUPAC Name1-(3-chlorophenyl)-3-[3-(3-phenylpropoxy)phenyl]urea
SMILESO=C(Nc1cccc(Cl)c1)Nc1cccc(OCCCc2ccccc2)c1
InChIInChI=1S/C22H21ClN2O2/c23-18-10-4-11-19(15-18)24-22(26)25-20-12-5-13-21(16-20)27-14-6-9-17-7-2-1-3-8-17/h1-5,7-8,10-13,15-16H,6,9,14H2,(H2,24,25,26)
InChIKeyXFZSYNWYUPRZHH-UHFFFAOYSA-N
XLogP6.00
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.88
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorophenyl)-3-[3-(3-phenylpropoxy)phenyl]urea
CID 17133168
1-(3-chlorophenyl)-3-(3-propoxyphenyl)urea
CID 17096715
2-chloro-N-[3-(3-phenylpropoxy)phenyl]benzamide
CID 17133169
N-(3-chlorophenyl)-2-[3-(2-phenylethoxy)anilino]acetamide
CID 54828339
1-chloro-3-(3-phenoxypropyl)benzene
CID 141357822
1-(3-chlorophenyl)-3-[3-(2-methylprop-2-enoxy)phenyl]urea
CID 17122466
N-[3-(3-phenylpropoxy)phenyl]pyridine-4-carboxamide
CID 17133255
2-phenylethyl 4-oxo-4-[3-(3-phenylpropoxy)anilino]butanoate
CID 17133245
3-phenylpropyl 5-oxo-5-[3-(3-phenylpropoxy)anilino]pentanoate
CID 17133251
N-[(3-chlorophenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17134563
4-chloro-N-[3-(2-phenylethoxy)phenyl]butanamide
CID 17161027
N-[3-[3-[(3-chlorophenyl)carbamothioylamino]propoxy]phenyl]acetamide
CID 3719601

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-[3-(3-phenylpropoxy)phenyl]urea?
The IUPAC name of 1-(3-chlorophenyl)-3-[3-(3-phenylpropoxy)phenyl]urea (CID 17133229) is 1-(3-chlorophenyl)-3-[3-(3-phenylpropoxy)phenyl]urea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[3-(3-phenylpropoxy)phenyl]urea?
The canonical SMILES for 1-(3-chlorophenyl)-3-[3-(3-phenylpropoxy)phenyl]urea is O=C(Nc1cccc(Cl)c1)Nc1cccc(OCCCc2ccccc2)c1.
What is the InChIKey of 1-(3-chlorophenyl)-3-[3-(3-phenylpropoxy)phenyl]urea?
The InChIKey is XFZSYNWYUPRZHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O2/c23-18-10-4-11-19(15-18)24-22(26)25-20-12-5-13-21(16-20)27-14-6-9-17-7-2-1-3-8-17/h1-5,7-8,10-13,15-16H,6,9,14H2,(H2,24,25,26).
What are the key properties of 1-(3-chlorophenyl)-3-[3-(3-phenylpropoxy)phenyl]urea?
1-(3-chlorophenyl)-3-[3-(3-phenylpropoxy)phenyl]urea has a molecular weight of 380.88 g/mol, XLogP of 6.00, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-[3-(3-phenylpropoxy)phenyl]urea is sourced from PubChem (CID 17133229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).