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

C26H36N2O — CID 10000614

IUPAC1-[2,6-di(propan-2-yl)phenyl]-3-[[1-(4-methylphenyl)cyclopentyl]methyl]urea
SMILESCc1ccc(C2(CNC(=O)Nc3c(C(C)C)cccc3C(C)C)CCCC2)cc1
InChIInChI=1S/C26H36N2O/c1-18(2)22-9-8-10-23(19(3)4)24(22)28-25(29)27-17-26(15-6-7-16-26)21-13-11-20(5)12-14-21/h8-14,18-19H,6-7,15-17H2,1-5H3,(H2,27,28,29)
InChIKeyIMYYOGPUNCSBLF-UHFFFAOYSA-N
MW392.59 g/mol
LogP6.88
Rot. Bonds6

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

1-[2,6-di(propan-2-yl)phenyl]-3-[[1-(4-methylphenyl)cyclopentyl]methyl]urea (PubChem CID 10000614) has the molecular formula C26H36N2O and a molecular weight of 392.59 g/mol. Its IUPAC name is 1-[2,6-di(propan-2-yl)phenyl]-3-[[1-(4-methylphenyl)cyclopentyl]methyl]urea.

Molecular Properties

Compound Name1-[2,6-di(propan-2-yl)phenyl]-3-[[1-(4-methylphenyl)cyclopentyl]methyl]urea
PubChem CID10000614
Molecular FormulaC26H36N2O
Molecular Weight392.59 g/mol
Exact Mass392.28
IUPAC Name1-[2,6-di(propan-2-yl)phenyl]-3-[[1-(4-methylphenyl)cyclopentyl]methyl]urea
SMILESCc1ccc(C2(CNC(=O)Nc3c(C(C)C)cccc3C(C)C)CCCC2)cc1
InChIInChI=1S/C26H36N2O/c1-18(2)22-9-8-10-23(19(3)4)24(22)28-25(29)27-17-26(15-6-7-16-26)21-13-11-20(5)12-14-21/h8-14,18-19H,6-7,15-17H2,1-5H3,(H2,27,28,29)
InChIKeyIMYYOGPUNCSBLF-UHFFFAOYSA-N
XLogP6.88
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.59
LogP ≤ 56.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-[[1-(4-methylphenyl)cyclopentyl]methyl]urea?
The IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-[[1-(4-methylphenyl)cyclopentyl]methyl]urea (CID 10000614) is 1-[2,6-di(propan-2-yl)phenyl]-3-[[1-(4-methylphenyl)cyclopentyl]methyl]urea.
What is the SMILES notation for 1-[2,6-di(propan-2-yl)phenyl]-3-[[1-(4-methylphenyl)cyclopentyl]methyl]urea?
The canonical SMILES for 1-[2,6-di(propan-2-yl)phenyl]-3-[[1-(4-methylphenyl)cyclopentyl]methyl]urea is Cc1ccc(C2(CNC(=O)Nc3c(C(C)C)cccc3C(C)C)CCCC2)cc1.
What is the InChIKey of 1-[2,6-di(propan-2-yl)phenyl]-3-[[1-(4-methylphenyl)cyclopentyl]methyl]urea?
The InChIKey is IMYYOGPUNCSBLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O/c1-18(2)22-9-8-10-23(19(3)4)24(22)28-25(29)27-17-26(15-6-7-16-26)21-13-11-20(5)12-14-21/h8-14,18-19H,6-7,15-17H2,1-5H3,(H2,27,28,29).
What are the key properties of 1-[2,6-di(propan-2-yl)phenyl]-3-[[1-(4-methylphenyl)cyclopentyl]methyl]urea?
1-[2,6-di(propan-2-yl)phenyl]-3-[[1-(4-methylphenyl)cyclopentyl]methyl]urea has a molecular weight of 392.59 g/mol, XLogP of 6.88, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-di(propan-2-yl)phenyl]-3-[[1-(4-methylphenyl)cyclopentyl]methyl]urea is sourced from PubChem (CID 10000614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).