1-(4-tert-butylphenyl)-3-(3-chloro-4-methylphenyl)urea

C18H21ClN2O — CID 108884728

IUPAC1-(4-tert-butylphenyl)-3-(3-chloro-4-methylphenyl)urea
SMILESCc1ccc(NC(=O)Nc2ccc(C(C)(C)C)cc2)cc1Cl
InChIInChI=1S/C18H21ClN2O/c1-12-5-8-15(11-16(12)19)21-17(22)20-14-9-6-13(7-10-14)18(2,3)4/h5-11H,1-4H3,(H2,20,21,22)
InChIKeyWZSKAESVAHLEDR-UHFFFAOYSA-N
MW316.83 g/mol
LogP5.59
Rot. Bonds2

About 1-(4-tert-butylphenyl)-3-(3-chloro-4-methylphenyl)urea

1-(4-tert-butylphenyl)-3-(3-chloro-4-methylphenyl)urea (PubChem CID 108884728) has the molecular formula C18H21ClN2O and a molecular weight of 316.83 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-3-(3-chloro-4-methylphenyl)urea.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-3-(3-chloro-4-methylphenyl)urea
PubChem CID108884728
Molecular FormulaC18H21ClN2O
Molecular Weight316.83 g/mol
Exact Mass316.13
IUPAC Name1-(4-tert-butylphenyl)-3-(3-chloro-4-methylphenyl)urea
SMILESCc1ccc(NC(=O)Nc2ccc(C(C)(C)C)cc2)cc1Cl
InChIInChI=1S/C18H21ClN2O/c1-12-5-8-15(11-16(12)19)21-17(22)20-14-9-6-13(7-10-14)18(2,3)4/h5-11H,1-4H3,(H2,20,21,22)
InChIKeyWZSKAESVAHLEDR-UHFFFAOYSA-N
XLogP5.59
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.83
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

1-(5-tert-butyl-2-methoxyphenyl)-3-(3-chloro-4-methylphenyl)urea
CID 17298469
1-(3-chloro-4-hydroxyphenyl)-3-(3-chloro-4-methylphenyl)urea
CID 64787332
1-(3-chloro-4-methylphenyl)-3-(4-phenylphenyl)urea
CID 108866984
1-(3-chloro-4-methylphenyl)-3-(3-methylphenyl)urea
CID 727838
1-(3-chloro-4-methylphenyl)-3-(methylamino)urea
CID 126971586
1-(3-chloro-4-methylphenyl)-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 17262540
1-(3-chloro-4-methylphenyl)-3-[2-(4-methoxyphenyl)propan-2-yl]urea
CID 113216506
1-(4-tert-butylphenyl)-3-(3,5-dimethylphenyl)urea
CID 108884862
1-(3-chloro-4-methylphenyl)-3-[4-(ethylsulfonylamino)phenyl]urea
CID 55910837
(4-tert-butylphenyl)methyl-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-methylazanium
CID 2477413
3-chloro-N-(3-chloro-4-methylphenyl)-2,2-dimethylpropanamide
CID 63679947
1-(3-chloro-4-methylphenyl)-3-cyanourea
CID 115571570

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-3-(3-chloro-4-methylphenyl)urea?
The IUPAC name of 1-(4-tert-butylphenyl)-3-(3-chloro-4-methylphenyl)urea (CID 108884728) is 1-(4-tert-butylphenyl)-3-(3-chloro-4-methylphenyl)urea.
What is the SMILES notation for 1-(4-tert-butylphenyl)-3-(3-chloro-4-methylphenyl)urea?
The canonical SMILES for 1-(4-tert-butylphenyl)-3-(3-chloro-4-methylphenyl)urea is Cc1ccc(NC(=O)Nc2ccc(C(C)(C)C)cc2)cc1Cl.
What is the InChIKey of 1-(4-tert-butylphenyl)-3-(3-chloro-4-methylphenyl)urea?
The InChIKey is WZSKAESVAHLEDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O/c1-12-5-8-15(11-16(12)19)21-17(22)20-14-9-6-13(7-10-14)18(2,3)4/h5-11H,1-4H3,(H2,20,21,22).
What are the key properties of 1-(4-tert-butylphenyl)-3-(3-chloro-4-methylphenyl)urea?
1-(4-tert-butylphenyl)-3-(3-chloro-4-methylphenyl)urea has a molecular weight of 316.83 g/mol, XLogP of 5.59, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-3-(3-chloro-4-methylphenyl)urea is sourced from PubChem (CID 108884728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).