1-(4-tert-butylphenyl)-3-[(4-chlorophenyl)methyl]urea

C18H21ClN2O — CID 108884751

IUPAC1-(4-tert-butylphenyl)-3-[(4-chlorophenyl)methyl]urea
SMILESCC(C)(C)c1ccc(NC(=O)NCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H21ClN2O/c1-18(2,3)14-6-10-16(11-7-14)21-17(22)20-12-13-4-8-15(19)9-5-13/h4-11H,12H2,1-3H3,(H2,20,21,22)
InChIKeyXBWDKZWJNAUYRL-UHFFFAOYSA-N
MW316.83 g/mol
LogP4.96
Rot. Bonds3

About 1-(4-tert-butylphenyl)-3-[(4-chlorophenyl)methyl]urea

1-(4-tert-butylphenyl)-3-[(4-chlorophenyl)methyl]urea (PubChem CID 108884751) has the molecular formula C18H21ClN2O and a molecular weight of 316.83 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-3-[(4-chlorophenyl)methyl]urea.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-3-[(4-chlorophenyl)methyl]urea
PubChem CID108884751
Molecular FormulaC18H21ClN2O
Molecular Weight316.83 g/mol
Exact Mass316.13
IUPAC Name1-(4-tert-butylphenyl)-3-[(4-chlorophenyl)methyl]urea
SMILESCC(C)(C)c1ccc(NC(=O)NCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H21ClN2O/c1-18(2,3)14-6-10-16(11-7-14)21-17(22)20-12-13-4-8-15(19)9-5-13/h4-11H,12H2,1-3H3,(H2,20,21,22)
InChIKeyXBWDKZWJNAUYRL-UHFFFAOYSA-N
XLogP4.96
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.83
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

1-[(4-bromophenyl)methyl]-3-(4-tert-butylphenyl)urea
CID 108884917
1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)urea
CID 2982210
1-(4-chlorophenyl)-3-[(4-propan-2-ylphenyl)methyl]urea
CID 172617530
1-[(4-bromophenyl)methyl]-3-(4-chlorophenyl)urea
CID 60968991
N-[(4-tert-butylphenyl)methyl]-2-(4-chloroanilino)acetamide
CID 68695951
1-[4-(aminomethyl)phenyl]-3-[(4-chlorophenyl)methyl]urea;hydrochloride
CID 166173336
3-(4-tert-butylanilino)-N-[(4-chlorophenyl)methyl]propanamide
CID 109021704
1-[4-(1-aminoethyl)phenyl]-3-[(4-chlorophenyl)methyl]urea
CID 61340890
1-[(4-chlorophenyl)methyl]-3-[4-[(1S)-1-methylsulfanylethyl]phenyl]urea
CID 166706416
1-(4-chlorophenyl)-3-[[4-(trifluoromethylsulfanyl)phenyl]methyl]urea
CID 172617529
1-(4-tert-butylphenyl)-3-(chloromethyl)urea
CID 142021832
1-[(4-chlorophenyl)methyl]-3-[2-(4-chlorophenyl)-2-methylpropyl]urea
CID 113213436

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-3-[(4-chlorophenyl)methyl]urea?
The IUPAC name of 1-(4-tert-butylphenyl)-3-[(4-chlorophenyl)methyl]urea (CID 108884751) is 1-(4-tert-butylphenyl)-3-[(4-chlorophenyl)methyl]urea.
What is the SMILES notation for 1-(4-tert-butylphenyl)-3-[(4-chlorophenyl)methyl]urea?
The canonical SMILES for 1-(4-tert-butylphenyl)-3-[(4-chlorophenyl)methyl]urea is CC(C)(C)c1ccc(NC(=O)NCc2ccc(Cl)cc2)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-3-[(4-chlorophenyl)methyl]urea?
The InChIKey is XBWDKZWJNAUYRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O/c1-18(2,3)14-6-10-16(11-7-14)21-17(22)20-12-13-4-8-15(19)9-5-13/h4-11H,12H2,1-3H3,(H2,20,21,22).
What are the key properties of 1-(4-tert-butylphenyl)-3-[(4-chlorophenyl)methyl]urea?
1-(4-tert-butylphenyl)-3-[(4-chlorophenyl)methyl]urea has a molecular weight of 316.83 g/mol, XLogP of 4.96, 3 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-[(4-chlorophenyl)methyl]urea is sourced from PubChem (CID 108884751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).