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

C18H21BrN2O — CID 108884917

IUPAC1-[(4-bromophenyl)methyl]-3-(4-tert-butylphenyl)urea
SMILESCC(C)(C)c1ccc(NC(=O)NCc2ccc(Br)cc2)cc1
InChIInChI=1S/C18H21BrN2O/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)
InChIKeyQHVMOCLZHVHPGG-UHFFFAOYSA-N
MW361.28 g/mol
LogP5.07
Rot. Bonds3

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

1-[(4-bromophenyl)methyl]-3-(4-tert-butylphenyl)urea (PubChem CID 108884917) has the molecular formula C18H21BrN2O and a molecular weight of 361.28 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-3-(4-tert-butylphenyl)urea.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-3-(4-tert-butylphenyl)urea
PubChem CID108884917
Molecular FormulaC18H21BrN2O
Molecular Weight361.28 g/mol
Exact Mass360.08
IUPAC Name1-[(4-bromophenyl)methyl]-3-(4-tert-butylphenyl)urea
SMILESCC(C)(C)c1ccc(NC(=O)NCc2ccc(Br)cc2)cc1
InChIInChI=1S/C18H21BrN2O/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)
InChIKeyQHVMOCLZHVHPGG-UHFFFAOYSA-N
XLogP5.07
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.28
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

1-(4-tert-butylphenyl)-3-[(4-chlorophenyl)methyl]urea
CID 108884751
1-[(4-bromophenyl)methyl]-3-(4-chlorophenyl)urea
CID 60968991
1-[(4-bromophenyl)methyl]-3-(4-propan-2-ylphenyl)urea
CID 108899366
2-[4-[(4-bromophenyl)methylcarbamoylamino]phenyl]acetic acid
CID 108899454
1-[(4-bromophenyl)methyl]-3-(3,4-dimethoxyphenyl)urea
CID 108866298
1-[(4-bromophenyl)methyl]-3-[3-(4-tert-butylphenoxy)propyl]urea
CID 108882982
1-(4-tert-butylphenyl)-3-(4-ethylphenyl)urea
CID 58441349
1-(4-tert-butylphenyl)-3-(chloromethyl)urea
CID 142021832
1-(4-tert-butylphenyl)-3-[(4-hexa-2,4-dien-2-yloxyphenyl)methyl]urea
CID 123668583
2-(benzylcarbamoylamino)-N-(4-tert-butylphenyl)acetamide
CID 24559411
3-[[(4-bromophenyl)carbamoylamino]methyl]benzoic acid
CID 61189827
1-[(6-amino-3-pyridinyl)methyl]-3-(4-bromophenyl)urea
CID 134813904

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-3-(4-tert-butylphenyl)urea?
The IUPAC name of 1-[(4-bromophenyl)methyl]-3-(4-tert-butylphenyl)urea (CID 108884917) is 1-[(4-bromophenyl)methyl]-3-(4-tert-butylphenyl)urea.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-3-(4-tert-butylphenyl)urea?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-3-(4-tert-butylphenyl)urea is CC(C)(C)c1ccc(NC(=O)NCc2ccc(Br)cc2)cc1.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-3-(4-tert-butylphenyl)urea?
The InChIKey is QHVMOCLZHVHPGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN2O/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-bromophenyl)methyl]-3-(4-tert-butylphenyl)urea?
1-[(4-bromophenyl)methyl]-3-(4-tert-butylphenyl)urea has a molecular weight of 361.28 g/mol, XLogP of 5.07, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-3-(4-tert-butylphenyl)urea is sourced from PubChem (CID 108884917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).