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

C26H36N2O2 — CID 10341424

IUPAC1-[2,6-di(propan-2-yl)phenyl]-3-[[1-(4-methoxyphenyl)cyclopentyl]methyl]urea
SMILESCOc1ccc(C2(CNC(=O)Nc3c(C(C)C)cccc3C(C)C)CCCC2)cc1
InChIInChI=1S/C26H36N2O2/c1-18(2)22-9-8-10-23(19(3)4)24(22)28-25(29)27-17-26(15-6-7-16-26)20-11-13-21(30-5)14-12-20/h8-14,18-19H,6-7,15-17H2,1-5H3,(H2,27,28,29)
InChIKeyHBJTXYVIBJSOCA-UHFFFAOYSA-N
MW408.59 g/mol
LogP6.58
Rot. Bonds7

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

1-[2,6-di(propan-2-yl)phenyl]-3-[[1-(4-methoxyphenyl)cyclopentyl]methyl]urea (PubChem CID 10341424) has the molecular formula C26H36N2O2 and a molecular weight of 408.59 g/mol. Its IUPAC name is 1-[2,6-di(propan-2-yl)phenyl]-3-[[1-(4-methoxyphenyl)cyclopentyl]methyl]urea.

Molecular Properties

Compound Name1-[2,6-di(propan-2-yl)phenyl]-3-[[1-(4-methoxyphenyl)cyclopentyl]methyl]urea
PubChem CID10341424
Molecular FormulaC26H36N2O2
Molecular Weight408.59 g/mol
Exact Mass408.28
IUPAC Name1-[2,6-di(propan-2-yl)phenyl]-3-[[1-(4-methoxyphenyl)cyclopentyl]methyl]urea
SMILESCOc1ccc(C2(CNC(=O)Nc3c(C(C)C)cccc3C(C)C)CCCC2)cc1
InChIInChI=1S/C26H36N2O2/c1-18(2)22-9-8-10-23(19(3)4)24(22)28-25(29)27-17-26(15-6-7-16-26)20-11-13-21(30-5)14-12-20/h8-14,18-19H,6-7,15-17H2,1-5H3,(H2,27,28,29)
InChIKeyHBJTXYVIBJSOCA-UHFFFAOYSA-N
XLogP6.58
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.59
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-[[1-(4-methoxyphenyl)cyclopentyl]methyl]urea?
The IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-[[1-(4-methoxyphenyl)cyclopentyl]methyl]urea (CID 10341424) is 1-[2,6-di(propan-2-yl)phenyl]-3-[[1-(4-methoxyphenyl)cyclopentyl]methyl]urea.
What is the SMILES notation for 1-[2,6-di(propan-2-yl)phenyl]-3-[[1-(4-methoxyphenyl)cyclopentyl]methyl]urea?
The canonical SMILES for 1-[2,6-di(propan-2-yl)phenyl]-3-[[1-(4-methoxyphenyl)cyclopentyl]methyl]urea is COc1ccc(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-methoxyphenyl)cyclopentyl]methyl]urea?
The InChIKey is HBJTXYVIBJSOCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O2/c1-18(2)22-9-8-10-23(19(3)4)24(22)28-25(29)27-17-26(15-6-7-16-26)20-11-13-21(30-5)14-12-20/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-methoxyphenyl)cyclopentyl]methyl]urea?
1-[2,6-di(propan-2-yl)phenyl]-3-[[1-(4-methoxyphenyl)cyclopentyl]methyl]urea has a molecular weight of 408.59 g/mol, XLogP of 6.58, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-di(propan-2-yl)phenyl]-3-[[1-(4-methoxyphenyl)cyclopentyl]methyl]urea is sourced from PubChem (CID 10341424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).