3-[3-chloro-4-(7-phenylheptoxy)phenyl]-1,1-dimethylurea

C22H29ClN2O2 — CID 20566600

IUPAC3-[3-chloro-4-(7-phenylheptoxy)phenyl]-1,1-dimethylurea
SMILESCN(C)C(=O)Nc1ccc(OCCCCCCCc2ccccc2)c(Cl)c1
InChIInChI=1S/C22H29ClN2O2/c1-25(2)22(26)24-19-14-15-21(20(23)17-19)27-16-10-5-3-4-7-11-18-12-8-6-9-13-18/h6,8-9,12-15,17H,3-5,7,10-11,16H2,1-2H3,(H,24,26)
InChIKeyDZRMHRYNKLNIGS-UHFFFAOYSA-N
MW388.94 g/mol
LogP6.01
Rot. Bonds10

About 3-[3-chloro-4-(7-phenylheptoxy)phenyl]-1,1-dimethylurea

3-[3-chloro-4-(7-phenylheptoxy)phenyl]-1,1-dimethylurea (PubChem CID 20566600) has the molecular formula C22H29ClN2O2 and a molecular weight of 388.94 g/mol. Its IUPAC name is 3-[3-chloro-4-(7-phenylheptoxy)phenyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[3-chloro-4-(7-phenylheptoxy)phenyl]-1,1-dimethylurea
PubChem CID20566600
Molecular FormulaC22H29ClN2O2
Molecular Weight388.94 g/mol
Exact Mass388.19
IUPAC Name3-[3-chloro-4-(7-phenylheptoxy)phenyl]-1,1-dimethylurea
SMILESCN(C)C(=O)Nc1ccc(OCCCCCCCc2ccccc2)c(Cl)c1
InChIInChI=1S/C22H29ClN2O2/c1-25(2)22(26)24-19-14-15-21(20(23)17-19)27-16-10-5-3-4-7-11-18-12-8-6-9-13-18/h6,8-9,12-15,17H,3-5,7,10-11,16H2,1-2H3,(H,24,26)
InChIKeyDZRMHRYNKLNIGS-UHFFFAOYSA-N
XLogP6.01
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.94
LogP ≤ 56.01
H-Bond Donors ≤ 51
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-(2-phenylethoxy)phenyl]-1,1-diethylurea
CID 12942091
1-[3-chloro-4-(3-phenylpropoxy)phenyl]-3-methylurea
CID 12942090
3-[4-(3-bromo-3-phenylpropoxy)-3-chlorophenyl]-1,1-dimethylurea
CID 54097189
3-(3-chloro-4-ethoxyphenyl)-1,1-dimethylurea
CID 19834572
1,1-dimethyl-3-[6-(3-phenylpropoxy)-3-pyridinyl]urea
CID 13023118
1-methoxy-1-methyl-3-[4-(6-phenylhexoxy)phenyl]urea
CID 13424076
1-benzyl-3-[3-chloro-4-(furan-2-ylmethoxy)phenyl]-1-methylurea
CID 60614683
N-(3-chloro-4-methoxyphenyl)-2-(2-phenylethoxy)benzamide
CID 19628178
2-amino-N-[3-chloro-4-[2-(dimethylamino)ethoxy]phenyl]-3-phenylpropanamide
CID 119862026
N-(3-chloro-4-propoxyphenyl)benzamide
CID 47311781
2-[3-chloro-4-(3-phenylpropoxy)phenyl]propanoic acid
CID 51057189
3-[3-chloro-4-[(E)-3-(4-methylphenyl)prop-2-enoxy]phenyl]-1,1-dimethylurea
CID 12760590

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-(7-phenylheptoxy)phenyl]-1,1-dimethylurea?
The IUPAC name of 3-[3-chloro-4-(7-phenylheptoxy)phenyl]-1,1-dimethylurea (CID 20566600) is 3-[3-chloro-4-(7-phenylheptoxy)phenyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[3-chloro-4-(7-phenylheptoxy)phenyl]-1,1-dimethylurea?
The canonical SMILES for 3-[3-chloro-4-(7-phenylheptoxy)phenyl]-1,1-dimethylurea is CN(C)C(=O)Nc1ccc(OCCCCCCCc2ccccc2)c(Cl)c1.
What is the InChIKey of 3-[3-chloro-4-(7-phenylheptoxy)phenyl]-1,1-dimethylurea?
The InChIKey is DZRMHRYNKLNIGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN2O2/c1-25(2)22(26)24-19-14-15-21(20(23)17-19)27-16-10-5-3-4-7-11-18-12-8-6-9-13-18/h6,8-9,12-15,17H,3-5,7,10-11,16H2,1-2H3,(H,24,26).
What are the key properties of 3-[3-chloro-4-(7-phenylheptoxy)phenyl]-1,1-dimethylurea?
3-[3-chloro-4-(7-phenylheptoxy)phenyl]-1,1-dimethylurea has a molecular weight of 388.94 g/mol, XLogP of 6.01, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-4-(7-phenylheptoxy)phenyl]-1,1-dimethylurea is sourced from PubChem (CID 20566600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).