1-benzyl-3-[6-methyl-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-1-(4-methylphenyl)urea

C28H36N2O — CID 163877113

IUPAC1-benzyl-3-[6-methyl-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-1-(4-methylphenyl)urea
SMILESCc1ccc(N(Cc2ccccc2)C(=O)NC2=C(C(C)C)C=CCC2(C)C(C)C)cc1
InChIInChI=1S/C28H36N2O/c1-20(2)25-13-10-18-28(6,21(3)4)26(25)29-27(31)30(19-23-11-8-7-9-12-23)24-16-14-22(5)15-17-24/h7-17,20-21H,18-19H2,1-6H3,(H,29,31)
InChIKeyPPVPUKMBKPVHIY-UHFFFAOYSA-N
MW416.61 g/mol
LogP7.24
Rot. Bonds6

About 1-benzyl-3-[6-methyl-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-1-(4-methylphenyl)urea

1-benzyl-3-[6-methyl-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-1-(4-methylphenyl)urea (PubChem CID 163877113) has the molecular formula C28H36N2O and a molecular weight of 416.61 g/mol. Its IUPAC name is 1-benzyl-3-[6-methyl-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-1-(4-methylphenyl)urea.

Molecular Properties

Compound Name1-benzyl-3-[6-methyl-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-1-(4-methylphenyl)urea
PubChem CID163877113
Molecular FormulaC28H36N2O
Molecular Weight416.61 g/mol
Exact Mass416.28
IUPAC Name1-benzyl-3-[6-methyl-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-1-(4-methylphenyl)urea
SMILESCc1ccc(N(Cc2ccccc2)C(=O)NC2=C(C(C)C)C=CCC2(C)C(C)C)cc1
InChIInChI=1S/C28H36N2O/c1-20(2)25-13-10-18-28(6,21(3)4)26(25)29-27(31)30(19-23-11-8-7-9-12-23)24-16-14-22(5)15-17-24/h7-17,20-21H,18-19H2,1-6H3,(H,29,31)
InChIKeyPPVPUKMBKPVHIY-UHFFFAOYSA-N
XLogP7.24
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.61
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-[2,6-di(propan-2-yl)phenyl]-1-(4-methylphenyl)-1-[(4-phenoxyphenyl)methyl]urea
CID 154535457
1-benzyl-3-[3-(4-methylphenyl)-3-oxopropyl]-1-phenylurea
CID 108874633
1-N'-benzyl-1-N-[(4-methylphenyl)methyl]-1-N'-phenylcyclopropane-1,1-dicarboxamide
CID 108975315
N-[(4-methylphenyl)methyl]-N-phenylacetamide
CID 10995887
2-(N-[benzyl(propan-2-yl)carbamoyl]-4-methylanilino)acetic acid
CID 113226359
1-benzyl-1-phenyl-3-[1-(4-propan-2-ylphenoxy)ethyl]urea
CID 108880670
N'-benzyl-N-(2,4-dimethylphenyl)-N'-phenyloxamide
CID 108515457
1-[(4-hydroxy-3-methoxyphenyl)methyl]-1-(4-methylphenyl)-3-phenylurea
CID 129012475
N-benzyl-3,5-difluoro-N-(4-methylphenyl)benzamide
CID 22830347
N-benzyl-3-cyclopentylsulfonyl-N-(4-methylphenyl)propanamide
CID 55756566
3-amino-N-benzyl-N-phenylbutanamide
CID 61260730
1-(anthracen-9-ylmethyl)-1-(4-methylphenyl)-3-phenylurea
CID 42657103

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[6-methyl-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-1-(4-methylphenyl)urea?
The IUPAC name of 1-benzyl-3-[6-methyl-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-1-(4-methylphenyl)urea (CID 163877113) is 1-benzyl-3-[6-methyl-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-1-(4-methylphenyl)urea.
What is the SMILES notation for 1-benzyl-3-[6-methyl-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-1-(4-methylphenyl)urea?
The canonical SMILES for 1-benzyl-3-[6-methyl-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-1-(4-methylphenyl)urea is Cc1ccc(N(Cc2ccccc2)C(=O)NC2=C(C(C)C)C=CCC2(C)C(C)C)cc1.
What is the InChIKey of 1-benzyl-3-[6-methyl-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-1-(4-methylphenyl)urea?
The InChIKey is PPVPUKMBKPVHIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O/c1-20(2)25-13-10-18-28(6,21(3)4)26(25)29-27(31)30(19-23-11-8-7-9-12-23)24-16-14-22(5)15-17-24/h7-17,20-21H,18-19H2,1-6H3,(H,29,31).
What are the key properties of 1-benzyl-3-[6-methyl-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-1-(4-methylphenyl)urea?
1-benzyl-3-[6-methyl-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-1-(4-methylphenyl)urea has a molecular weight of 416.61 g/mol, XLogP of 7.24, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[6-methyl-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-1-(4-methylphenyl)urea is sourced from PubChem (CID 163877113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).