1-[3-chloro-4-(3-phenylpropoxy)phenyl]-3-methylurea

C17H19ClN2O2 — CID 12942090

IUPAC1-[3-chloro-4-(3-phenylpropoxy)phenyl]-3-methylurea
SMILESCNC(=O)Nc1ccc(OCCCc2ccccc2)c(Cl)c1
InChIInChI=1S/C17H19ClN2O2/c1-19-17(21)20-14-9-10-16(15(18)12-14)22-11-5-8-13-6-3-2-4-7-13/h2-4,6-7,9-10,12H,5,8,11H2,1H3,(H2,19,20,21)
InChIKeyACXADVKGJTYEDH-UHFFFAOYSA-N
MW318.80 g/mol
LogP4.10
Rot. Bonds6

About 1-[3-chloro-4-(3-phenylpropoxy)phenyl]-3-methylurea

1-[3-chloro-4-(3-phenylpropoxy)phenyl]-3-methylurea (PubChem CID 12942090) has the molecular formula C17H19ClN2O2 and a molecular weight of 318.80 g/mol. Its IUPAC name is 1-[3-chloro-4-(3-phenylpropoxy)phenyl]-3-methylurea.

Molecular Properties

Compound Name1-[3-chloro-4-(3-phenylpropoxy)phenyl]-3-methylurea
PubChem CID12942090
Molecular FormulaC17H19ClN2O2
Molecular Weight318.80 g/mol
Exact Mass318.11
IUPAC Name1-[3-chloro-4-(3-phenylpropoxy)phenyl]-3-methylurea
SMILESCNC(=O)Nc1ccc(OCCCc2ccccc2)c(Cl)c1
InChIInChI=1S/C17H19ClN2O2/c1-19-17(21)20-14-9-10-16(15(18)12-14)22-11-5-8-13-6-3-2-4-7-13/h2-4,6-7,9-10,12H,5,8,11H2,1H3,(H2,19,20,21)
InChIKeyACXADVKGJTYEDH-UHFFFAOYSA-N
XLogP4.10
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.80
LogP ≤ 54.10
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

3-[3-chloro-4-(7-phenylheptoxy)phenyl]-1,1-dimethylurea
CID 20566600
3-[3-chloro-4-(2-phenylethoxy)phenyl]-1,1-diethylurea
CID 12942091
1-(3-chloro-4-phenoxyphenyl)-3-methylurea
CID 139434055
2-[3-chloro-4-(3-phenylpropoxy)phenyl]propanoic acid
CID 51057189
N-(3-chloro-4-methoxyphenyl)-2-(2-phenylethoxy)benzamide
CID 19628178
1-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-3-(2-phenylethyl)urea
CID 60599188
N-(3-chloro-4-propoxyphenyl)benzamide
CID 47311781
1-[3-chloro-4-(3-phenylpropoxy)phenyl]-N-methylethanamine
CID 62912780
1-(4-chlorophenyl)-3-[3-(3-phenylpropoxy)phenyl]urea
CID 17133168
2-amino-N-[3-chloro-4-[2-(dimethylamino)ethoxy]phenyl]-3-phenylpropanamide
CID 119862026
1-methyl-3-[2-(2-phenylethoxy)phenyl]urea
CID 47033729
1-(3-chlorophenyl)-3-[3-(3-phenylpropoxy)phenyl]urea
CID 17133229

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(3-phenylpropoxy)phenyl]-3-methylurea?
The IUPAC name of 1-[3-chloro-4-(3-phenylpropoxy)phenyl]-3-methylurea (CID 12942090) is 1-[3-chloro-4-(3-phenylpropoxy)phenyl]-3-methylurea.
What is the SMILES notation for 1-[3-chloro-4-(3-phenylpropoxy)phenyl]-3-methylurea?
The canonical SMILES for 1-[3-chloro-4-(3-phenylpropoxy)phenyl]-3-methylurea is CNC(=O)Nc1ccc(OCCCc2ccccc2)c(Cl)c1.
What is the InChIKey of 1-[3-chloro-4-(3-phenylpropoxy)phenyl]-3-methylurea?
The InChIKey is ACXADVKGJTYEDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O2/c1-19-17(21)20-14-9-10-16(15(18)12-14)22-11-5-8-13-6-3-2-4-7-13/h2-4,6-7,9-10,12H,5,8,11H2,1H3,(H2,19,20,21).
What are the key properties of 1-[3-chloro-4-(3-phenylpropoxy)phenyl]-3-methylurea?
1-[3-chloro-4-(3-phenylpropoxy)phenyl]-3-methylurea has a molecular weight of 318.80 g/mol, XLogP of 4.10, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-(3-phenylpropoxy)phenyl]-3-methylurea is sourced from PubChem (CID 12942090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).