1-benzhydryl-3-[(4-chloro-3,5-dimethylphenoxy)methyl]urea

C23H23ClN2O2 — CID 108877907

IUPAC1-benzhydryl-3-[(4-chloro-3,5-dimethylphenoxy)methyl]urea
SMILESCc1cc(OCNC(=O)NC(c2ccccc2)c2ccccc2)cc(C)c1Cl
InChIInChI=1S/C23H23ClN2O2/c1-16-13-20(14-17(2)21(16)24)28-15-25-23(27)26-22(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-14,22H,15H2,1-2H3,(H2,25,26,27)
InChIKeyZKWCCSQULHRQRV-UHFFFAOYSA-N
MW394.90 g/mol
LogP5.38
Rot. Bonds6

About 1-benzhydryl-3-[(4-chloro-3,5-dimethylphenoxy)methyl]urea

1-benzhydryl-3-[(4-chloro-3,5-dimethylphenoxy)methyl]urea (PubChem CID 108877907) has the molecular formula C23H23ClN2O2 and a molecular weight of 394.90 g/mol. Its IUPAC name is 1-benzhydryl-3-[(4-chloro-3,5-dimethylphenoxy)methyl]urea.

Molecular Properties

Compound Name1-benzhydryl-3-[(4-chloro-3,5-dimethylphenoxy)methyl]urea
PubChem CID108877907
Molecular FormulaC23H23ClN2O2
Molecular Weight394.90 g/mol
Exact Mass394.14
IUPAC Name1-benzhydryl-3-[(4-chloro-3,5-dimethylphenoxy)methyl]urea
SMILESCc1cc(OCNC(=O)NC(c2ccccc2)c2ccccc2)cc(C)c1Cl
InChIInChI=1S/C23H23ClN2O2/c1-16-13-20(14-17(2)21(16)24)28-15-25-23(27)26-22(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-14,22H,15H2,1-2H3,(H2,25,26,27)
InChIKeyZKWCCSQULHRQRV-UHFFFAOYSA-N
XLogP5.38
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.90
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-[1-(4-methoxyphenyl)ethyl]urea
CID 108877926
1-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-(2,6-diethylphenyl)urea
CID 108877931
3-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-methyl-1-phenylurea
CID 108877992
1-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-(3-chloro-4-fluorophenyl)urea
CID 108878088
N-[3-[(4-chloro-3,5-dimethylphenoxy)methylcarbamoylamino]phenyl]acetamide
CID 108878043
methyl 2-[(4-chloro-3,5-dimethylphenoxy)methylcarbamoylamino]benzoate
CID 108877937
1-(2-butan-2-ylphenyl)-3-[(4-chloro-3,5-dimethylphenoxy)methyl]urea
CID 108878147
3-(4-chloro-3,5-dimethylphenoxy)-2-phenylpropanoic acid
CID 63074496
2-(4-chloro-3,5-dimethylphenoxy)-N-(2-phenylpropyl)acetamide
CID 133164501
1-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-(2-cyanophenyl)urea
CID 108877870
1-(3-chloro-4-methylphenyl)-3-(phenoxymethyl)urea
CID 108888748
1-(2-chloro-4,6-dimethylphenyl)-3-(phenoxymethyl)urea
CID 108889015

Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-3-[(4-chloro-3,5-dimethylphenoxy)methyl]urea?
The IUPAC name of 1-benzhydryl-3-[(4-chloro-3,5-dimethylphenoxy)methyl]urea (CID 108877907) is 1-benzhydryl-3-[(4-chloro-3,5-dimethylphenoxy)methyl]urea.
What is the SMILES notation for 1-benzhydryl-3-[(4-chloro-3,5-dimethylphenoxy)methyl]urea?
The canonical SMILES for 1-benzhydryl-3-[(4-chloro-3,5-dimethylphenoxy)methyl]urea is Cc1cc(OCNC(=O)NC(c2ccccc2)c2ccccc2)cc(C)c1Cl.
What is the InChIKey of 1-benzhydryl-3-[(4-chloro-3,5-dimethylphenoxy)methyl]urea?
The InChIKey is ZKWCCSQULHRQRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2O2/c1-16-13-20(14-17(2)21(16)24)28-15-25-23(27)26-22(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-14,22H,15H2,1-2H3,(H2,25,26,27).
What are the key properties of 1-benzhydryl-3-[(4-chloro-3,5-dimethylphenoxy)methyl]urea?
1-benzhydryl-3-[(4-chloro-3,5-dimethylphenoxy)methyl]urea has a molecular weight of 394.90 g/mol, XLogP of 5.38, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-3-[(4-chloro-3,5-dimethylphenoxy)methyl]urea is sourced from PubChem (CID 108877907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).