3-[2,6-di(propan-2-yl)phenyl]-1-(4-methylphenyl)-1-[(4-phenoxyphenyl)methyl]urea

C33H36N2O2 — CID 154535457

IUPAC3-[2,6-di(propan-2-yl)phenyl]-1-(4-methylphenyl)-1-[(4-phenoxyphenyl)methyl]urea
SMILESCc1ccc(N(Cc2ccc(Oc3ccccc3)cc2)C(=O)Nc2c(C(C)C)cccc2C(C)C)cc1
InChIInChI=1S/C33H36N2O2/c1-23(2)30-12-9-13-31(24(3)4)32(30)34-33(36)35(27-18-14-25(5)15-19-27)22-26-16-20-29(21-17-26)37-28-10-7-6-8-11-28/h6-21,23-24H,22H2,1-5H3,(H,34,36)
InChIKeyPYMSHJQOVJWXLR-UHFFFAOYSA-N
MW492.66 g/mol
LogP9.27
Rot. Bonds8

About 3-[2,6-di(propan-2-yl)phenyl]-1-(4-methylphenyl)-1-[(4-phenoxyphenyl)methyl]urea

3-[2,6-di(propan-2-yl)phenyl]-1-(4-methylphenyl)-1-[(4-phenoxyphenyl)methyl]urea (PubChem CID 154535457) has the molecular formula C33H36N2O2 and a molecular weight of 492.66 g/mol. Its IUPAC name is 3-[2,6-di(propan-2-yl)phenyl]-1-(4-methylphenyl)-1-[(4-phenoxyphenyl)methyl]urea.

Molecular Properties

Compound Name3-[2,6-di(propan-2-yl)phenyl]-1-(4-methylphenyl)-1-[(4-phenoxyphenyl)methyl]urea
PubChem CID154535457
Molecular FormulaC33H36N2O2
Molecular Weight492.66 g/mol
Exact Mass492.28
IUPAC Name3-[2,6-di(propan-2-yl)phenyl]-1-(4-methylphenyl)-1-[(4-phenoxyphenyl)methyl]urea
SMILESCc1ccc(N(Cc2ccc(Oc3ccccc3)cc2)C(=O)Nc2c(C(C)C)cccc2C(C)C)cc1
InChIInChI=1S/C33H36N2O2/c1-23(2)30-12-9-13-31(24(3)4)32(30)34-33(36)35(27-18-14-25(5)15-19-27)22-26-16-20-29(21-17-26)37-28-10-7-6-8-11-28/h6-21,23-24H,22H2,1-5H3,(H,34,36)
InChIKeyPYMSHJQOVJWXLR-UHFFFAOYSA-N
XLogP9.27
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.66
LogP ≤ 59.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[3-amino-2,6-di(propan-2-yl)phenyl]-1-[(4-methoxyphenyl)methyl]-1-(4-propan-2-ylphenyl)urea
CID 12003039
1-[(4-methoxyphenyl)methyl]-1-methyl-3-(2-methyl-6-propan-2-ylphenyl)urea
CID 86987050
N-[2,6-di(propan-2-yl)phenyl]-3-[N-[(4-methoxyphenyl)methyl]anilino]propanamide
CID 139806920
3-(4-methylphenyl)-1-[2-[(4-methylphenyl)carbamoylamino]ethyl]-1-(4-phenoxyphenyl)urea
CID 4210938
1-benzyl-3-[6-methyl-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-1-(4-methylphenyl)urea
CID 163877113
1-[(4-hydroxy-3-methoxyphenyl)methyl]-1-(4-methylphenyl)-3-phenylurea
CID 129012475
1-[[4-(dimethylamino)phenyl]methyl]-1-(4-methoxyphenyl)-3-(3-methylphenyl)urea
CID 42706243
[4-[[[2,6-di(propan-2-yl)phenyl]carbamoyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 5177611
(2R)-N-tert-butyl-2-[(4-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide
CID 125108984
(2S)-N-[2,6-di(propan-2-yl)phenyl]-2-phenoxypropanamide
CID 8779154
methyl (2S)-2-(N-benzyl-4-phenoxyanilino)butanoate
CID 169324705
N'-benzyl-N-[2,6-di(propan-2-yl)phenyl]-N'-propan-2-ylpropanediamide
CID 11223159

Frequently Asked Questions

What is the IUPAC name of 3-[2,6-di(propan-2-yl)phenyl]-1-(4-methylphenyl)-1-[(4-phenoxyphenyl)methyl]urea?
The IUPAC name of 3-[2,6-di(propan-2-yl)phenyl]-1-(4-methylphenyl)-1-[(4-phenoxyphenyl)methyl]urea (CID 154535457) is 3-[2,6-di(propan-2-yl)phenyl]-1-(4-methylphenyl)-1-[(4-phenoxyphenyl)methyl]urea.
What is the SMILES notation for 3-[2,6-di(propan-2-yl)phenyl]-1-(4-methylphenyl)-1-[(4-phenoxyphenyl)methyl]urea?
The canonical SMILES for 3-[2,6-di(propan-2-yl)phenyl]-1-(4-methylphenyl)-1-[(4-phenoxyphenyl)methyl]urea is Cc1ccc(N(Cc2ccc(Oc3ccccc3)cc2)C(=O)Nc2c(C(C)C)cccc2C(C)C)cc1.
What is the InChIKey of 3-[2,6-di(propan-2-yl)phenyl]-1-(4-methylphenyl)-1-[(4-phenoxyphenyl)methyl]urea?
The InChIKey is PYMSHJQOVJWXLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N2O2/c1-23(2)30-12-9-13-31(24(3)4)32(30)34-33(36)35(27-18-14-25(5)15-19-27)22-26-16-20-29(21-17-26)37-28-10-7-6-8-11-28/h6-21,23-24H,22H2,1-5H3,(H,34,36).
What are the key properties of 3-[2,6-di(propan-2-yl)phenyl]-1-(4-methylphenyl)-1-[(4-phenoxyphenyl)methyl]urea?
3-[2,6-di(propan-2-yl)phenyl]-1-(4-methylphenyl)-1-[(4-phenoxyphenyl)methyl]urea has a molecular weight of 492.66 g/mol, XLogP of 9.27, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-di(propan-2-yl)phenyl]-1-(4-methylphenyl)-1-[(4-phenoxyphenyl)methyl]urea is sourced from PubChem (CID 154535457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).